LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.92008 3.92008 3.92008 Created orthogonal box = (0 0 0) to (4.8011 2.77192 131.269) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.40147 5.54383 6.78978 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 = 8.19819 ghost atom cutoff = 8.19819 binsize = 4.0991, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -668.05592 -668.05592 3919.3887 895.15716 895.15716 9967.8519 -668.05592 0 100 -668.72299 -668.72299 -306.83352 -529.70777 -535.97499 145.18219 -668.72299 0 153 -668.7285 -668.7285 4.6765283 -6.7424881 -17.875839 38.647912 -668.7285 0 Loop time of 0.216786 on 1 procs for 153 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 = -668.055921861 -668.728503335 -668.728503335 Force two-norm initial, final = 11.9074 0.0716898 Force max component initial, final = 10.8686 0.0420791 Final line search alpha, max atom move = 1.81311e-06 7.62939e-08 Iterations, force evaluations = 153 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12332 | 0.12332 | 0.12332 | 0.0 | 56.88 Neigh | 0.071386 | 0.071386 | 0.071386 | 0.0 | 32.93 Comm | 0.0090806 | 0.0090806 | 0.0090806 | 0.0 | 4.19 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01299 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 190 Dangerous builds = 149 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -668.87158 -668.87158 -2061.9713 -1412.5854 -1443.8023 -3329.5262 -668.87158 0 182 -669.19634 -669.19634 70.943382 -68.489307 299.9422 -18.622744 -669.19634 0 Loop time of 0.0481811 on 1 procs for 29 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 = -668.871583087 -669.196336469 -669.196336469 Force two-norm initial, final = 4.63823 0.502091 Force max component initial, final = 3.63806 0.32721 Final line search alpha, max atom move = 4.08776e-08 1.33756e-08 Iterations, force evaluations = 29 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033496 | 0.033496 | 0.033496 | 0.0 | 69.52 Neigh | 0.0095942 | 0.0095942 | 0.0095942 | 0.0 | 19.91 Comm | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003313 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 28 Dangerous builds = 21 WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 -669.19634 -669.19634 70.943382 -68.489307 299.9422 -18.622744 -669.19634 0 192 -669.2055 -669.2055 654.46969 444.92503 717.00326 801.4808 -669.2055 0 Loop time of 0.0285349 on 1 procs for 10 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.196336469 -669.205503389 -669.205503389 Force two-norm initial, final = 0.50145 1.31123 Force max component initial, final = 0.327212 0.874386 Final line search alpha, max atom move = 6.80899e-09 5.95368e-09 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022586 | 0.022586 | 0.022586 | 0.0 | 79.15 Neigh | 0.0028005 | 0.0028005 | 0.0028005 | 0.0 | 9.81 Comm | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002204 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 7 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192 -669.18804 -669.18804 794.80093 403.3994 988.75164 992.25175 -669.18804 0 194 -669.18805 -669.18805 401.93742 42.005272 580.12299 583.68399 -669.18805 0 Loop time of 0.0245888 on 1 procs for 2 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 = -669.188041361 -669.188054646 -669.188054646 Force two-norm initial, final = 1.62437 0.958305 Force max component initial, final = 1.08221 0.636655 Final line search alpha, max atom move = 7.48973e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020409 | 0.020409 | 0.020409 | 0.0 | 83.00 Neigh | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 5.31 Comm | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.002122 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194 -669.14335 -669.14335 759.33457 252.79627 947.75904 1077.4484 -669.14335 0 200 -669.14763 -669.14763 1936.3568 1509.0535 1690.6889 2609.3279 -669.14763 0 220 -669.16916 -669.16916 157.47235 296.84951 211.12678 -35.559233 -669.16916 0 Loop time of 0.0479569 on 1 procs for 26 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.143345043 -669.169155539 -669.169155539 Force two-norm initial, final = 1.63457 0.473518 Force max component initial, final = 1.1753 0.323961 Final line search alpha, max atom move = 3.92452e-08 1.27139e-08 Iterations, force evaluations = 26 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033226 | 0.033226 | 0.033226 | 0.0 | 69.28 Neigh | 0.0097921 | 0.0097921 | 0.0097921 | 0.0 | 20.42 Comm | 0.001684 | 0.001684 | 0.001684 | 0.0 | 3.51 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.003198 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220 -669.11376 -669.11376 617.47439 593.53235 612.30746 646.58336 -669.11376 0 221 -669.11376 -669.11376 617.47439 593.53235 612.30746 646.58336 -669.11376 0 Loop time of 0.018631 on 1 procs for 1 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.113760103 -669.113760103 -669.113760103 Force two-norm initial, final = 1.1996 1.1996 Force max component initial, final = 0.705413 0.705413 Final line search alpha, max atom move = 6.75968e-09 4.76837e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015868 | 0.015868 | 0.015868 | 0.0 | 85.17 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 3.86 Comm | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001502 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221 -669.05412 -669.05412 1047.8224 762.74678 999.42123 1381.2993 -669.05412 0 230 -669.06033 -669.06033 166.42229 -91.148519 207.0194 383.396 -669.06033 0 Loop time of 0.0291011 on 1 procs for 9 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 = -669.054120715 -669.060334518 -669.060334518 Force two-norm initial, final = 2.0742 0.531329 Force max component initial, final = 1.50698 0.418336 Final line search alpha, max atom move = 2.33709e-08 9.77687e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020665 | 0.020665 | 0.020665 | 0.0 | 71.01 Neigh | 0.005434 | 0.005434 | 0.005434 | 0.0 | 18.67 Comm | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.00199 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230 -669.0078 -669.0078 539.13592 -51.427815 536.80499 1132.0306 -669.0078 0 234 -669.00789 -669.00789 259.51739 230.61579 283.8312 264.10518 -669.00789 0 Loop time of 0.0233488 on 1 procs for 4 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.007799948 -669.007893196 -669.007893196 Force two-norm initial, final = 1.39069 0.550481 Force max component initial, final = 1.23547 0.309788 Final line search alpha, max atom move = 3.07847e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018139 | 0.018139 | 0.018139 | 0.0 | 77.69 Neigh | 0.0027015 | 0.0027015 | 0.0027015 | 0.0 | 11.57 Comm | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001719 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234 -668.9621 -668.9621 566.82733 182.8568 539.55916 978.06604 -668.9621 0 269 -668.97799 -668.97799 111.65257 -29.569133 270.08797 94.438879 -668.97799 0 Loop time of 0.0616171 on 1 procs for 35 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 = -668.962098206 -668.977994773 -668.977994773 Force two-norm initial, final = 1.28025 0.377843 Force max component initial, final = 1.06755 0.294923 Final line search alpha, max atom move = 6.46728e-08 1.90735e-08 Iterations, force evaluations = 35 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043983 | 0.043983 | 0.043983 | 0.0 | 71.38 Neigh | 0.010911 | 0.010911 | 0.010911 | 0.0 | 17.71 Comm | 0.0021183 | 0.0021183 | 0.0021183 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.09 Other | | 0.004549 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269 -668.94706 -668.94706 381.50945 -68.943274 444.95386 768.51777 -668.94706 0 288 -668.95279 -668.95279 263.68239 347.87656 176.94219 266.22841 -668.95279 0 Loop time of 0.0397549 on 1 procs for 19 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 = -668.947056229 -668.952794503 -668.952794503 Force two-norm initial, final = 1.00627 0.53938 Force max component initial, final = 0.83903 0.379946 Final line search alpha, max atom move = 2.51002e-08 9.53674e-09 Iterations, force evaluations = 19 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029985 | 0.029985 | 0.029985 | 0.0 | 75.42 Neigh | 0.0054407 | 0.0054407 | 0.0054407 | 0.0 | 13.69 Comm | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.002956 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288 -668.93495 -668.93495 483.07465 344.25617 260.71399 844.25379 -668.93495 0 289 -668.93495 -668.93495 483.07465 344.25617 260.71399 844.25379 -668.93495 0 Loop time of 0.0154099 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.934949412 -668.934949412 -668.934949412 Force two-norm initial, final = 1.05378 1.05378 Force max component initial, final = 0.921787 0.921787 Final line search alpha, max atom move = 1.03459e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013157 | 0.013157 | 0.013157 | 0.0 | 85.38 Neigh | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 4.20 Comm | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.00115 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289 -668.92924 -668.92924 645.07723 384.54024 248.12538 1302.5661 -668.92924 0 298 -668.93454 -668.93454 231.63878 260.96342 245.77194 188.181 -668.93454 0 Loop time of 0.0303128 on 1 procs for 9 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 = -668.9292383 -668.934544482 -668.934544482 Force two-norm initial, final = 1.52501 0.53007 Force max component initial, final = 1.42219 0.285007 Final line search alpha, max atom move = 2.64787e-08 7.54661e-09 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021858 | 0.021858 | 0.021858 | 0.0 | 72.11 Neigh | 0.0051789 | 0.0051789 | 0.0051789 | 0.0 | 17.08 Comm | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002224 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298 -668.94194 -668.94194 322.63083 333.66558 145.44691 488.78001 -668.94194 0 300 -668.94195 -668.94195 221.79066 232.45321 52.982753 379.93601 -668.94195 0 Loop time of 0.0212021 on 1 procs for 2 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 = -668.941938424 -668.941954775 -668.941954775 Force two-norm initial, final = 0.733237 0.57834 Force max component initial, final = 0.533796 0.414935 Final line search alpha, max atom move = 2.29837e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017593 | 0.017593 | 0.017593 | 0.0 | 82.98 Neigh | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 6.44 Comm | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001609 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300 -668.95924 -668.95924 224.07516 288.14672 -138.07425 522.153 -668.95924 0 334 -668.97012 -668.97012 220.21215 50.137576 387.0644 223.43449 -668.97012 0 Loop time of 0.055717 on 1 procs for 34 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 = -668.959244639 -668.970120321 -668.970120321 Force two-norm initial, final = 0.750262 0.509787 Force max component initial, final = 0.570263 0.422884 Final line search alpha, max atom move = 4.51033e-08 1.90735e-08 Iterations, force evaluations = 34 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041787 | 0.041787 | 0.041787 | 0.0 | 75.00 Neigh | 0.0080092 | 0.0080092 | 0.0080092 | 0.0 | 14.37 Comm | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.004025 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334 -668.99603 -668.99603 112.5953 24.833814 118.36133 194.59077 -668.99603 0 335 -668.99603 -668.99603 112.5953 24.833814 118.36133 194.59077 -668.99603 0 Loop time of 0.0172479 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 = -668.996031943 -668.996031943 -668.996031943 Force two-norm initial, final = 0.30027 0.30027 Force max component initial, final = 0.212519 0.212519 Final line search alpha, max atom move = 8.97496e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014269 | 0.014269 | 0.014269 | 0.0 | 82.73 Neigh | 0.001076 | 0.001076 | 0.001076 | 0.0 | 6.24 Comm | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.13 Other | | 0.001354 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335 -669.02636 -669.02636 -125.06803 -167.17852 -208.71097 0.68539734 -669.02636 0 358 -669.03182 -669.03182 -1.8933997 21.41782 -28.496953 1.398934 -669.03182 0 Loop time of 0.0554199 on 1 procs for 23 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 = -669.026363816 -669.031820754 -669.031820754 Force two-norm initial, final = 0.381077 0.134075 Force max component initial, final = 0.22794 0.0311211 Final line search alpha, max atom move = 6.1288e-07 1.90735e-08 Iterations, force evaluations = 23 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038812 | 0.038812 | 0.038812 | 0.0 | 70.03 Neigh | 0.010659 | 0.010659 | 0.010659 | 0.0 | 19.23 Comm | 0.0019832 | 0.0019832 | 0.0019832 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003923 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358 -669.06452 -669.06452 -352.32505 -350.87574 -386.11492 -319.98449 -669.06452 0 364 -669.066 -669.066 166.27922 43.161309 178.47576 277.20061 -669.066 0 Loop time of 0.021497 on 1 procs for 6 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 = -669.064522497 -669.065997856 -669.065997856 Force two-norm initial, final = 0.685098 0.38375 Force max component initial, final = 0.42166 0.302695 Final line search alpha, max atom move = 4.80799e-08 1.45535e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016468 | 0.016468 | 0.016468 | 0.0 | 76.61 Neigh | 0.0028439 | 0.0028439 | 0.0028439 | 0.0 | 13.23 Comm | 0.000741 | 0.000741 | 0.000741 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001427 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364 -669.09523 -669.09523 -196.11828 -373.90112 -151.28275 -63.170984 -669.09523 0 366 -669.09531 -669.09531 74.895292 -60.609761 113.79184 171.50379 -669.09531 0 Loop time of 0.0188181 on 1 procs for 2 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 = -669.095228402 -669.095307873 -669.095307873 Force two-norm initial, final = 0.467095 0.272698 Force max component initial, final = 0.408238 0.187237 Final line search alpha, max atom move = 1.05455e-07 1.9745e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016079 | 0.016079 | 0.016079 | 0.0 | 85.44 Neigh | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 3.51 Comm | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001546 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366 -669.11169 -669.11169 -141.12688 -275.67234 -112.93885 -34.769441 -669.11169 0 368 -669.11174 -669.11174 107.77915 14.198087 131.82868 177.31067 -669.11174 0 Loop time of 0.0181129 on 1 procs for 2 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 = -669.111688324 -669.11174034 -669.11174034 Force two-norm initial, final = 0.382086 0.311636 Force max component initial, final = 0.300959 0.193559 Final line search alpha, max atom move = 1.11775e-07 2.1635e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015485 | 0.015485 | 0.015485 | 0.0 | 85.49 Neigh | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 3.69 Comm | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001441 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368 -669.10736 -669.10736 157.59697 186.8917 56.999771 228.89944 -669.10736 0 369 -669.10736 -669.10736 157.59697 186.8917 56.999771 228.89944 -669.10736 0 Loop time of 0.0172188 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 = -669.107360364 -669.107360364 -669.107360364 Force two-norm initial, final = 0.375148 0.375148 Force max component initial, final = 0.249873 0.249873 Final line search alpha, max atom move = 7.63326e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014395 | 0.014395 | 0.014395 | 0.0 | 83.60 Neigh | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 6.07 Comm | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001289 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369 -669.07689 -669.07689 460.59887 697.84421 127.64324 556.30918 -669.07689 0 371 -669.07689 -669.07689 268.12625 488.61743 -43.206039 358.96736 -669.07689 0 Loop time of 0.0179329 on 1 procs for 2 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 = -669.076887626 -669.076888254 -669.076888254 Force two-norm initial, final = 0.990686 0.673213 Force max component initial, final = 0.761787 0.533407 Final line search alpha, max atom move = 1.78789e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015358 | 0.015358 | 0.015358 | 0.0 | 85.64 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 3.88 Comm | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001374 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371 -669.01896 -669.01896 716.84611 1128.847 122.26601 899.42527 -669.01896 0 375 -669.01919 -669.01919 178.82399 261.29552 78.813726 196.36273 -669.01919 0 Loop time of 0.0201371 on 1 procs for 4 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 = -669.018964757 -669.019190674 -669.019190674 Force two-norm initial, final = 1.59689 0.427686 Force max component initial, final = 1.23237 0.285224 Final line search alpha, max atom move = 5.06288e-08 1.44406e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017364 | 0.017364 | 0.017364 | 0.0 | 86.23 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.53 Comm | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001495 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375 -668.9353 -668.9353 658.64514 827.48717 276.39426 872.054 -668.9353 0 400 -668.94698 -668.94698 195.86317 207.96717 166.83055 212.79177 -668.94698 0 402 -668.94698 -668.94698 42.425166 8.1143582 8.6508766 110.51026 -668.94698 0 Loop time of 0.052212 on 1 procs for 27 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 = -668.935302629 -668.946975678 -668.946975678 Force two-norm initial, final = 1.42659 0.159205 Force max component initial, final = 0.952213 0.120684 Final line search alpha, max atom move = 3.1609e-07 3.8147e-08 Iterations, force evaluations = 27 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036261 | 0.036261 | 0.036261 | 0.0 | 69.45 Neigh | 0.010616 | 0.010616 | 0.010616 | 0.0 | 20.33 Comm | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 3.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003466 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402 -668.85023 -668.85023 486.57357 384.2893 226.98907 848.44235 -668.85023 0 403 -668.85023 -668.85023 486.57357 384.2893 226.98907 848.44235 -668.85023 0 Loop time of 0.0160871 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 = -668.850229 -668.850229 -668.850229 Force two-norm initial, final = 1.09521 1.09521 Force max component initial, final = 0.926705 0.926705 Final line search alpha, max atom move = 1.0291e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013784 | 0.013784 | 0.013784 | 0.0 | 85.69 Neigh | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 4.33 Comm | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001153 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403 -668.73231 -668.73231 861.26595 528.84984 422.17298 1632.775 -668.73231 0 424 -668.75332 -668.75332 87.965038 163.32577 120.5253 -19.955955 -668.75332 0 Loop time of 0.0478351 on 1 procs for 21 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 = -668.732313682 -668.753321592 -668.753321592 Force two-norm initial, final = 2.03175 0.284882 Force max component initial, final = 1.78339 0.178505 Final line search alpha, max atom move = 1.21728e-07 2.1729e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029353 | 0.029353 | 0.029353 | 0.0 | 61.36 Neigh | 0.013777 | 0.013777 | 0.013777 | 0.0 | 28.80 Comm | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.00287 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 34 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424 -668.63548 -668.63548 388.05772 100.59844 323.6768 739.89792 -668.63548 0 465 -668.65824 -668.65824 206.68209 256.32335 263.66615 100.05677 -668.65824 0 Loop time of 0.0713379 on 1 procs for 41 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.63547626 -668.65823651 -668.65823651 Force two-norm initial, final = 0.938371 0.428339 Force max component initial, final = 0.808492 0.288137 Final line search alpha, max atom move = 5.00016e-08 1.44073e-08 Iterations, force evaluations = 41 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04614 | 0.04614 | 0.04614 | 0.0 | 64.68 Neigh | 0.017804 | 0.017804 | 0.017804 | 0.0 | 24.96 Comm | 0.002707 | 0.002707 | 0.002707 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.004633 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 48 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465 -668.53905 -668.53905 451.83767 36.067904 459.38345 860.06166 -668.53905 0 489 -668.54426 -668.54426 134.63284 71.03347 174.70275 158.1623 -668.54426 0 Loop time of 0.191782 on 1 procs for 24 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.539051404 -668.544258742 -668.544258742 Force two-norm initial, final = 1.11208 0.286863 Force max component initial, final = 0.939991 0.190952 Final line search alpha, max atom move = 7.89002e-08 1.50662e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1817 | 0.1817 | 0.1817 | 0.0 | 94.74 Neigh | 0.006197 | 0.006197 | 0.006197 | 0.0 | 3.23 Comm | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Other | | 0.002569 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489 -668.42305 -668.42305 339.64651 -221.65513 342.42057 898.1741 -668.42305 0 499 -668.42644 -668.42644 -106.21385 -125.58044 -88.132693 -104.92842 -668.42644 0 Loop time of 0.024581 on 1 procs for 10 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 = -668.423051886 -668.426444829 -668.426444829 Force two-norm initial, final = 1.1117 0.256125 Force max component initial, final = 0.981828 0.137355 Final line search alpha, max atom move = 1.86916e-07 2.56738e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019034 | 0.019034 | 0.019034 | 0.0 | 77.43 Neigh | 0.0030472 | 0.0030472 | 0.0030472 | 0.0 | 12.40 Comm | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001658 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 9 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499 -668.30973 -668.30973 131.25853 -324.97559 60.668553 658.08264 -668.30973 0 500 -668.30979 -668.30979 -481.54001 -566.39712 -478.33161 -399.89131 -668.30979 0 517 -668.31577 -668.31577 -52.270114 -64.084691 -42.481249 -50.244401 -668.31577 0 Loop time of 0.0565641 on 1 procs for 18 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 = -668.309726916 -668.315767314 -668.315767314 Force two-norm initial, final = 0.844251 0.168341 Force max component initial, final = 0.719557 0.0701019 Final line search alpha, max atom move = 2.93593e-07 2.05814e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041547 | 0.041547 | 0.041547 | 0.0 | 73.45 Neigh | 0.0098424 | 0.0098424 | 0.0098424 | 0.0 | 17.40 Comm | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 3.02 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.003402 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517 -668.20983 -668.20983 270.83032 -50.678468 86.947011 776.22242 -668.20983 0 561 -668.2321 -668.2321 117.5184 141.50279 123.5368 87.515609 -668.2321 0 Loop time of 0.0709271 on 1 procs for 44 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.209828963 -668.232100666 -668.232100666 Force two-norm initial, final = 0.94318 0.294324 Force max component initial, final = 0.848872 0.154817 Final line search alpha, max atom move = 1.232e-07 1.90735e-08 Iterations, force evaluations = 44 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048417 | 0.048417 | 0.048417 | 0.0 | 68.26 Neigh | 0.015244 | 0.015244 | 0.015244 | 0.0 | 21.49 Comm | 0.0024588 | 0.0024588 | 0.0024588 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.08 Other | | 0.004752 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561 -668.15441 -668.15441 539.50554 391.6429 249.36758 977.50612 -668.15441 0 594 -668.16242 -668.16242 88.625728 61.155516 107.81531 96.90636 -668.16242 0 Loop time of 0.071667 on 1 procs for 33 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 = -668.154413306 -668.162416371 -668.162416371 Force two-norm initial, final = 1.24885 0.210264 Force max component initial, final = 1.06932 0.117994 Final line search alpha, max atom move = 1.88348e-07 2.22238e-08 Iterations, force evaluations = 33 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046928 | 0.046928 | 0.046928 | 0.0 | 65.48 Neigh | 0.017439 | 0.017439 | 0.017439 | 0.0 | 24.33 Comm | 0.0025101 | 0.0025101 | 0.0025101 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.004734 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594 -668.10952 -668.10952 520.53063 391.73601 229.71148 940.14439 -668.10952 0 600 -668.11326 -668.11326 -843.44042 -1101.2673 -1437.1642 8.1102821 -668.11326 0 610 -668.11495 -668.11495 102.72584 93.114266 95.416137 119.64711 -668.11495 0 Loop time of 0.0450022 on 1 procs for 16 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 = -668.109516405 -668.114948912 -668.114948912 Force two-norm initial, final = 1.18992 0.229449 Force max component initial, final = 1.02877 0.130911 Final line search alpha, max atom move = 2.01448e-07 2.63717e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02829 | 0.02829 | 0.02829 | 0.0 | 62.86 Neigh | 0.012073 | 0.012073 | 0.012073 | 0.0 | 26.83 Comm | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 3.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.00293 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610 -668.08303 -668.08303 490.22374 415.25006 206.21087 849.21028 -668.08303 0 663 -668.10137 -668.10137 29.762399 7.9142656 70.936664 10.436266 -668.10137 0 Loop time of 0.0897911 on 1 procs for 53 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 = -668.083034971 -668.101367743 -668.101367743 Force two-norm initial, final = 1.10166 0.116857 Force max component initial, final = 0.929509 0.0776918 Final line search alpha, max atom move = 5.73589e-07 4.45631e-08 Iterations, force evaluations = 53 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058564 | 0.058564 | 0.058564 | 0.0 | 65.22 Neigh | 0.021932 | 0.021932 | 0.021932 | 0.0 | 24.43 Comm | 0.0032852 | 0.0032852 | 0.0032852 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.09 Other | | 0.005929 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663 -668.09116 -668.09116 308.34443 250.03553 148.24086 526.75691 -668.09116 0 664 -668.09116 -668.09116 308.34443 250.03553 148.24086 526.75691 -668.09116 0 Loop time of 0.0164511 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 = -668.09115637 -668.09115637 -668.09115637 Force two-norm initial, final = 0.671949 0.671949 Force max component initial, final = 0.576832 0.576832 Final line search alpha, max atom move = 1.6533e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013705 | 0.013705 | 0.013705 | 0.0 | 83.31 Neigh | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 6.37 Comm | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001217 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664 -668.08706 -668.08706 474.42436 408.43535 188.05084 826.78689 -668.08706 0 666 -668.08706 -668.08706 -176.50122 -232.21584 -401.31878 104.03096 -668.08706 0 Loop time of 0.0189879 on 1 procs for 2 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.087055743 -668.087061668 -668.087061668 Force two-norm initial, final = 1.05084 0.560293 Force max component initial, final = 0.905384 0.43956 Final line search alpha, max atom move = 2.27433e-08 9.99706e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01564 | 0.01564 | 0.01564 | 0.0 | 82.37 Neigh | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 6.98 Comm | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001445 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666 -668.08664 -668.08664 -156.04238 -196.67147 -412.14004 140.68436 -668.08664 0 668 -668.08669 -668.08669 228.75582 214.13255 84.057937 388.07698 -668.08669 0 Loop time of 0.0186028 on 1 procs for 2 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 = -668.086642706 -668.08668768 -668.08668768 Force two-norm initial, final = 0.566559 0.538701 Force max component initial, final = 0.451426 0.424995 Final line search alpha, max atom move = 3.43842e-08 1.46131e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015821 | 0.015821 | 0.015821 | 0.0 | 85.05 Neigh | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 3.54 Comm | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001556 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668 -668.08942 -668.08942 99.310233 120.28845 21.403428 156.23882 -668.08942 0 670 -668.08942 -668.08942 -16.168461 -0.21089095 -79.861905 31.567412 -668.08942 0 Loop time of 0.0223501 on 1 procs for 2 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.089418431 -668.089424865 -668.089424865 Force two-norm initial, final = 0.267826 0.182978 Force max component initial, final = 0.171109 0.0874661 Final line search alpha, max atom move = 2.22264e-07 1.94406e-08 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019137 | 0.019137 | 0.019137 | 0.0 | 85.62 Neigh | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 2.98 Comm | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001905 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670 -668.09694 -668.09694 -269.80146 -194.76852 -183.69194 -430.94394 -668.09694 0 681 -668.09739 -668.09739 67.363984 13.013569 10.527192 178.55119 -668.09739 0 Loop time of 0.034785 on 1 procs for 11 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 = -668.096940893 -668.097392872 -668.097392872 Force two-norm initial, final = 0.561212 0.208212 Force max component initial, final = 0.471979 0.195572 Final line search alpha, max atom move = 2.0464e-07 4.00219e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022425 | 0.022425 | 0.022425 | 0.0 | 64.47 Neigh | 0.0088191 | 0.0088191 | 0.0088191 | 0.0 | 25.35 Comm | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.00219 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681 -668.11258 -668.11258 -272.31899 -241.91356 -119.17771 -455.86571 -668.11258 0 691 -668.11426 -668.11426 214.41039 264.03412 20.727559 358.4695 -668.11426 0 Loop time of 0.0320179 on 1 procs for 10 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.112581893 -668.114256445 -668.114256445 Force two-norm initial, final = 0.603908 0.49461 Force max component initial, final = 0.499214 0.392583 Final line search alpha, max atom move = 2.73559e-08 1.07395e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024313 | 0.024313 | 0.024313 | 0.0 | 75.94 Neigh | 0.0042033 | 0.0042033 | 0.0042033 | 0.0 | 13.13 Comm | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.00239 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691 -668.14381 -668.14381 -192.74815 -33.4297 -124.94323 -419.87151 -668.14381 0 700 -668.14728 -668.14728 59.853751 32.247556 -51.561736 198.87543 -668.14728 0 701 -668.14728 -668.14728 59.853751 32.247556 -51.561736 198.87543 -668.14728 0 Loop time of 0.0320559 on 1 procs for 10 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 = -668.143806483 -668.147283495 -668.147283495 Force two-norm initial, final = 0.535855 0.259899 Force max component initial, final = 0.459681 0.21776 Final line search alpha, max atom move = 1.60305e-07 3.4908e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021331 | 0.021331 | 0.021331 | 0.0 | 66.54 Neigh | 0.0073459 | 0.0073459 | 0.0073459 | 0.0 | 22.92 Comm | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 3.86 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Other | | 0.002102 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701 -668.19609 -668.19609 -384.99376 -263.07826 -206.44172 -685.46131 -668.19609 0 716 -668.20523 -668.20523 146.24392 123.49945 174.0057 141.22661 -668.20523 0 Loop time of 0.0438659 on 1 procs for 15 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.196090941 -668.205229056 -668.205229056 Force two-norm initial, final = 0.885658 0.311548 Force max component initial, final = 0.750294 0.190384 Final line search alpha, max atom move = 8.06474e-08 1.5354e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031179 | 0.031179 | 0.031179 | 0.0 | 71.08 Neigh | 0.0078387 | 0.0078387 | 0.0078387 | 0.0 | 17.87 Comm | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003243 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 19 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716 -668.27602 -668.27602 -278.06842 -56.785669 13.084207 -790.50379 -668.27602 0 737 -668.28955 -668.28955 531.10032 613.53088 552.57055 427.19952 -668.28955 0 Loop time of 0.0526161 on 1 procs for 21 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 = -668.276016388 -668.289549777 -668.289549777 Force two-norm initial, final = 0.943537 1.0215 Force max component initial, final = 0.864938 0.670935 Final line search alpha, max atom move = 5.84219e-09 3.91973e-09 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033345 | 0.033345 | 0.033345 | 0.0 | 63.37 Neigh | 0.013769 | 0.013769 | 0.013769 | 0.0 | 26.17 Comm | 0.0020206 | 0.0020206 | 0.0020206 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.003439 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737 -668.38192 -668.38192 177.34347 665.98711 379.4941 -513.45079 -668.38192 0 759 -668.39372 -668.39372 148.113 90.072408 85.143397 269.12319 -668.39372 0 Loop time of 0.0526681 on 1 procs for 22 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 = -668.381920029 -668.393723265 -668.393723265 Force two-norm initial, final = 1.05227 0.343767 Force max component initial, final = 0.728296 0.294457 Final line search alpha, max atom move = 6.47751e-08 1.90735e-08 Iterations, force evaluations = 22 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03708 | 0.03708 | 0.03708 | 0.0 | 70.40 Neigh | 0.0097568 | 0.0097568 | 0.0097568 | 0.0 | 18.53 Comm | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.003878 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759 -668.49944 -668.49944 -167.60518 299.84073 -111.96674 -690.68952 -668.49944 0 775 -668.50641 -668.50641 -109.65668 -47.009617 -90.405901 -191.55453 -668.50641 0 Loop time of 0.04284 on 1 procs for 16 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 = -668.499439582 -668.506414482 -668.506414482 Force two-norm initial, final = 0.869517 0.289129 Force max component initial, final = 0.755124 0.209481 Final line search alpha, max atom move = 1.93297e-07 4.04921e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029527 | 0.029527 | 0.029527 | 0.0 | 68.92 Neigh | 0.0084748 | 0.0084748 | 0.0084748 | 0.0 | 19.78 Comm | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.12 Other | | 0.00318 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775 -668.61564 -668.61564 -452.96324 143.82854 -304.2153 -1198.503 -668.61564 0 785 -668.61931 -668.61931 140.54124 179.84336 105.98629 135.79408 -668.61931 0 Loop time of 0.0273979 on 1 procs for 10 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.615635729 -668.61931314 -668.61931314 Force two-norm initial, final = 1.39217 0.307936 Force max component initial, final = 1.31004 0.196462 Final line search alpha, max atom move = 6.69333e-08 1.31499e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022216 | 0.022216 | 0.022216 | 0.0 | 81.09 Neigh | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 7.21 Comm | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.15 Other | | 0.002334 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785 -668.71982 -668.71982 -271.80523 213.22206 -133.23938 -895.39839 -668.71982 0 800 -668.73319 -668.73319 125.70978 174.53379 -51.326548 253.9221 -668.73319 0 830 -668.74186 -668.74186 70.5882 44.741042 68.205363 98.818194 -668.74186 0 Loop time of 0.0828979 on 1 procs for 45 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.719824828 -668.741855305 -668.741855305 Force two-norm initial, final = 1.09195 0.188718 Force max component initial, final = 0.978466 0.108028 Final line search alpha, max atom move = 3.32169e-07 3.58836e-08 Iterations, force evaluations = 45 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052561 | 0.052561 | 0.052561 | 0.0 | 63.40 Neigh | 0.021562 | 0.021562 | 0.021562 | 0.0 | 26.01 Comm | 0.0031602 | 0.0031602 | 0.0031602 | 0.0 | 3.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.07 Other | | 0.005543 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830 -668.84489 -668.84489 -449.58303 -129.79787 -175.22328 -1043.7279 -668.84489 0 854 -668.85895 -668.85895 295.63344 211.2952 290.01603 385.5891 -668.85895 0 Loop time of 0.061012 on 1 procs for 24 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.844890379 -668.858951445 -668.858951445 Force two-norm initial, final = 1.20797 0.593641 Force max component initial, final = 1.14014 0.421339 Final line search alpha, max atom move = 2.66506e-08 1.12289e-08 Iterations, force evaluations = 24 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039638 | 0.039638 | 0.039638 | 0.0 | 64.97 Neigh | 0.014699 | 0.014699 | 0.014699 | 0.0 | 24.09 Comm | 0.0022993 | 0.0022993 | 0.0022993 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004324 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 32 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854 -668.95888 -668.95888 -313.16532 -189.91189 56.827524 -806.41159 -668.95888 0 893 -668.97215 -668.97215 150.92302 101.57748 174.90966 176.28191 -668.97215 0 Loop time of 0.076441 on 1 procs for 39 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 = -668.958883666 -668.972151856 -668.972151856 Force two-norm initial, final = 0.95315 0.326824 Force max component initial, final = 0.880524 0.192536 Final line search alpha, max atom move = 9.90646e-08 1.90735e-08 Iterations, force evaluations = 39 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05551 | 0.05551 | 0.05551 | 0.0 | 72.62 Neigh | 0.011549 | 0.011549 | 0.011549 | 0.0 | 15.11 Comm | 0.0025582 | 0.0025582 | 0.0025582 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.10 Other | | 0.006751 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893 -669.06025 -669.06025 -500.13244 -498.63309 -43.862653 -957.90156 -669.06025 0 900 -669.06676 -669.06676 -187.80602 -86.094899 -78.993765 -398.32938 -669.06676 0 901 -669.06676 -669.06676 -187.80602 -86.094899 -78.993765 -398.32938 -669.06676 0 Loop time of 0.0294921 on 1 procs for 8 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 = -669.060251302 -669.066759905 -669.066759905 Force two-norm initial, final = 1.2477 0.48808 Force max component initial, final = 1.04565 0.434856 Final line search alpha, max atom move = 7.06211e-08 3.071e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024168 | 0.024168 | 0.024168 | 0.0 | 81.95 Neigh | 0.0019519 | 0.0019519 | 0.0019519 | 0.0 | 6.62 Comm | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 2.92 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.11 Other | | 0.002465 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901 -669.13545 -669.13545 -794.72456 -787.39233 -255.38449 -1341.3968 -669.13545 0 913 -669.1449 -669.1449 164.35539 464.40904 58.512968 -29.85584 -669.1449 0 Loop time of 0.0406749 on 1 procs for 12 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.13544848 -669.144903873 -669.144903873 Force two-norm initial, final = 1.76438 0.554017 Force max component initial, final = 1.46405 0.506832 Final line search alpha, max atom move = 3.76327e-08 1.90735e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029536 | 0.029536 | 0.029536 | 0.0 | 72.61 Neigh | 0.0063252 | 0.0063252 | 0.0063252 | 0.0 | 15.55 Comm | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.12 Other | | 0.003264 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913 -669.19117 -669.19117 -264.83349 -145.07483 1.8873725 -651.31301 -669.19117 0 950 -669.21431 -669.21431 337.68629 512.23101 425.02288 75.804979 -669.21431 0 Loop time of 0.085212 on 1 procs for 37 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 = -669.191165719 -669.214307988 -669.214307988 Force two-norm initial, final = 0.779558 0.744748 Force max component initial, final = 0.710589 0.558732 Final line search alpha, max atom move = 1.38033e-08 7.71237e-09 Iterations, force evaluations = 37 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05345 | 0.05345 | 0.05345 | 0.0 | 62.73 Neigh | 0.022027 | 0.022027 | 0.022027 | 0.0 | 25.85 Comm | 0.0033886 | 0.0033886 | 0.0033886 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.09 Other | | 0.006269 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 45 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950 -669.22995 -669.22995 199.57328 179.49013 537.43491 -118.20521 -669.22995 0 951 -669.22995 -669.22995 199.57328 179.49013 537.43491 -118.20521 -669.22995 0 Loop time of 0.0214159 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 = -669.229946527 -669.229946527 -669.229946527 Force two-norm initial, final = 0.657664 0.657664 Force max component initial, final = 0.586186 0.586186 Final line search alpha, max atom move = 1.62691e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018038 | 0.018038 | 0.018038 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 6.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001936 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951 -669.22439 -669.22439 251.2258 203.03947 597.90845 -47.270522 -669.22439 0 952 -669.22439 -669.22439 251.2258 203.03947 597.90845 -47.270522 -669.22439 0 Loop time of 0.014684 on 1 procs for 1 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.224390367 -669.224390367 -669.224390367 Force two-norm initial, final = 0.710944 0.710944 Force max component initial, final = 0.652146 0.652146 Final line search alpha, max atom move = 1.46236e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013081 | 0.013081 | 0.013081 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.11 Other | | 0.001169 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952 -669.20656 -669.20656 417.30696 226.39903 845.13877 180.38306 -669.20656 0 953 -669.20656 -669.20656 417.30696 226.39903 845.13877 180.38306 -669.20656 0 Loop time of 0.0214009 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 = -669.206560588 -669.206560588 -669.206560588 Force two-norm initial, final = 0.982665 0.982665 Force max component initial, final = 0.921803 0.921803 Final line search alpha, max atom move = 1.03458e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018782 | 0.018782 | 0.018782 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.12 Other | | 0.001983 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953 -669.16543 -669.16543 812.2649 509.20981 1197.2838 730.30108 -669.16543 0 954 -669.16543 -669.16543 812.2649 509.20981 1197.2838 730.30108 -669.16543 0 Loop time of 0.0208189 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 = -669.165433169 -669.165433169 -669.165433169 Force two-norm initial, final = 1.63335 1.63335 Force max component initial, final = 1.30589 1.30589 Final line search alpha, max atom move = 3.65143e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018351 | 0.018351 | 0.018351 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.001888 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954 -669.11197 -669.11197 1290.0759 822.38542 1593.9207 1453.9215 -669.11197 0 956 -669.11207 -669.11207 368.04061 -46.515658 632.11748 518.52001 -669.11207 0 Loop time of 0.0265241 on 1 procs for 2 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 = -669.111974263 -669.112072506 -669.112072506 Force two-norm initial, final = 2.53483 0.938892 Force max component initial, final = 1.73851 0.689591 Final line search alpha, max atom move = 1.38296e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021702 | 0.021702 | 0.021702 | 0.0 | 81.82 Neigh | 0.001678 | 0.001678 | 0.001678 | 0.0 | 6.33 Comm | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.12 Other | | 0.002318 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956 -669.05543 -669.05543 816.21429 134.86416 1018.039 1295.7397 -669.05543 0 977 -669.06743 -669.06743 179.07961 186.68451 137.99008 212.56426 -669.06743 0 Loop time of 0.0489838 on 1 procs for 21 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 = -669.055430946 -669.067425865 -669.067425865 Force two-norm initial, final = 1.8612 0.363614 Force max component initial, final = 1.41374 0.23189 Final line search alpha, max atom move = 6.51863e-08 1.51161e-08 Iterations, force evaluations = 21 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036686 | 0.036686 | 0.036686 | 0.0 | 74.89 Neigh | 0.0067477 | 0.0067477 | 0.0067477 | 0.0 | 13.78 Comm | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.003887 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977 -669.02025 -669.02025 567.24025 246.39343 462.36046 992.96687 -669.02025 0 978 -669.02025 -669.02025 567.24025 246.39343 462.36046 992.96687 -669.02025 0 Loop time of 0.0390959 on 1 procs for 1 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.020248436 -669.020248436 -669.020248436 Force two-norm initial, final = 1.24863 1.24863 Force max component initial, final = 1.08371 1.08371 Final line search alpha, max atom move = 4.40006e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035062 | 0.035062 | 0.035062 | 0.0 | 89.68 Neigh | 0.001086 | 0.001086 | 0.001086 | 0.0 | 2.78 Comm | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Other | | 0.002213 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978 -668.97955 -668.97955 886.30745 216.26007 713.8922 1728.7701 -668.97955 0 1000 -668.97955 -668.97955 885.68012 215.71453 713.28394 1728.0419 -668.97955 0 1009 -668.97955 -668.97955 885.68012 215.71453 713.28394 1728.0419 -668.97955 0 Loop time of 0.128635 on 1 procs for 31 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.979551953 -668.979552293 -668.979552293 Force two-norm initial, final = 2.08658 2.08555 Force max component initial, final = 1.88675 1.88595 Final line search alpha, max atom move = 0.00265118 0.005 Iterations, force evaluations = 31 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071018 | 0.071018 | 0.071018 | 0.0 | 55.21 Neigh | 0.046734 | 0.046734 | 0.046734 | 0.0 | 36.33 Comm | 0.004092 | 0.004092 | 0.004092 | 0.0 | 3.18 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.06 Other | | 0.00669 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009 -668.94851 -668.94851 1150.8265 172.69203 880.90187 2398.8857 -668.94851 0 1027 -668.96486 -668.96486 86.416166 82.267909 75.667356 101.31323 -668.96486 0 Loop time of 0.0469551 on 1 procs for 18 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.948509913 -668.964857595 -668.964857595 Force two-norm initial, final = 2.83351 0.223764 Force max component initial, final = 2.6181 0.110508 Final line search alpha, max atom move = 1.6984e-07 1.87687e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030465 | 0.030465 | 0.030465 | 0.0 | 64.88 Neigh | 0.011245 | 0.011245 | 0.011245 | 0.0 | 23.95 Comm | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.10 Other | | 0.003379 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027 -668.95042 -668.95042 299.89884 88.753719 155.27341 655.66939 -668.95042 0 1028 -668.95042 -668.95042 299.89884 88.753719 155.27341 655.66939 -668.95042 0 Loop time of 0.0215261 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 = -668.950418909 -668.950418909 -668.950418909 Force two-norm initial, final = 0.768256 0.768256 Force max component initial, final = 0.715936 0.715936 Final line search alpha, max atom move = 1.33207e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017965 | 0.017965 | 0.017965 | 0.0 | 83.46 Neigh | 0.001065 | 0.001065 | 0.001065 | 0.0 | 4.95 Comm | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.12 Other | | 0.001851 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028 -668.94758 -668.94758 455.72148 136.8016 142.63224 1087.7306 -668.94758 0 1029 -668.94758 -668.94758 455.72148 136.8016 142.63224 1087.7306 -668.94758 0 Loop time of 0.0221331 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 = -668.947576522 -668.947576522 -668.947576522 Force two-norm initial, final = 1.22975 1.22975 Force max component initial, final = 1.18771 1.18771 Final line search alpha, max atom move = 8.02952e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018577 | 0.018577 | 0.018577 | 0.0 | 83.93 Neigh | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 4.48 Comm | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001907 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029 -668.9562 -668.9562 542.28451 212.89668 36.736474 1377.2204 -668.9562 0 1056 -668.96668 -668.96668 -12.932681 31.849654 22.503784 -93.15148 -668.96668 0 Loop time of 0.074343 on 1 procs for 27 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 = -668.956196589 -668.966678325 -668.966678325 Force two-norm initial, final = 1.54249 0.135827 Force max component initial, final = 1.50381 0.101667 Final line search alpha, max atom move = 4.2911e-07 4.36265e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046149 | 0.046149 | 0.046149 | 0.0 | 62.08 Neigh | 0.020145 | 0.020145 | 0.020145 | 0.0 | 27.10 Comm | 0.0028682 | 0.0028682 | 0.0028682 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.10 Other | | 0.00511 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 40 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056 -668.98577 -668.98577 -28.070671 78.647876 -167.19219 4.332297 -668.98577 0 1057 -668.98577 -668.98577 -28.070671 78.647876 -167.19219 4.332297 -668.98577 0 Loop time of 0.0192809 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 = -668.985771676 -668.985771676 -668.985771676 Force two-norm initial, final = 0.227282 0.227282 Force max component initial, final = 0.182613 0.182613 Final line search alpha, max atom move = 2.08895e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016998 | 0.016998 | 0.016998 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.001722 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057 -669.01151 -669.01151 -150.98268 34.414032 -429.29296 -58.069098 -669.01151 0 1059 -669.01155 -669.01155 185.18326 308.02046 9.5878676 237.94144 -669.01155 0 Loop time of 0.019594 on 1 procs for 2 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.011514499 -669.01154746 -669.01154746 Force two-norm initial, final = 0.50217 0.455579 Force max component initial, final = 0.468889 0.336387 Final line search alpha, max atom move = 5.23091e-08 1.75961e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017348 | 0.017348 | 0.017348 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.001672 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059 -669.04073 -669.04073 -62.91869 94.103943 -302.52375 19.663736 -669.04073 0 1067 -669.04306 -669.04306 8.5243098 53.027805 -30.092228 2.6373523 -669.04306 0 Loop time of 0.0270269 on 1 procs for 8 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 = -669.040731794 -669.043064725 -669.043064725 Force two-norm initial, final = 0.436239 0.105289 Force max component initial, final = 0.330387 0.0579065 Final line search alpha, max atom move = 6.58768e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022615 | 0.022615 | 0.022615 | 0.0 | 83.68 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 3.97 Comm | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.002454 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067 -669.0737 -669.0737 -346.51872 -339.0832 -365.70481 -334.76816 -669.0737 0 1080 -669.07566 -669.07566 81.957781 50.039094 96.025483 99.808767 -669.07566 0 Loop time of 0.040359 on 1 procs for 13 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 = -669.073695341 -669.075656228 -669.075656228 Force two-norm initial, final = 0.683036 0.172289 Force max component initial, final = 0.399369 0.108984 Final line search alpha, max atom move = 2.59058e-07 2.82331e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031346 | 0.031346 | 0.031346 | 0.0 | 77.67 Neigh | 0.0042782 | 0.0042782 | 0.0042782 | 0.0 | 10.60 Comm | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003361 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080 -669.10277 -669.10277 -279.55407 -381.01815 -210.14085 -247.5032 -669.10277 0 1089 -669.10393 -669.10393 88.125184 84.678608 98.628581 81.068362 -669.10393 0 Loop time of 0.0330391 on 1 procs for 9 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 = -669.102766673 -669.10392679 -669.10392679 Force two-norm initial, final = 0.574371 0.176232 Force max component initial, final = 0.416021 0.107673 Final line search alpha, max atom move = 2.50883e-07 2.70133e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02586 | 0.02586 | 0.02586 | 0.0 | 78.27 Neigh | 0.0031962 | 0.0031962 | 0.0031962 | 0.0 | 9.67 Comm | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002913 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089 -669.11989 -669.11989 -113.26957 -113.24321 -108.48561 -118.07988 -669.11989 0 1100 -669.12046 -669.12046 173.95524 194.67826 204.42109 122.76636 -669.12046 0 1101 -669.12046 -669.12046 173.95524 194.67826 204.42109 122.76636 -669.12046 0 Loop time of 0.0414031 on 1 procs for 12 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 = -669.119892694 -669.120455872 -669.120455872 Force two-norm initial, final = 0.23126 0.337111 Force max component initial, final = 0.128909 0.223155 Final line search alpha, max atom move = 6.14287e-08 1.37081e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02841 | 0.02841 | 0.02841 | 0.0 | 68.62 Neigh | 0.0082929 | 0.0082929 | 0.0082929 | 0.0 | 20.03 Comm | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 3.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.003144 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101 -669.1157 -669.1157 236.91271 389.40112 137.61928 183.71774 -669.1157 0 1102 -669.1157 -669.1157 236.91271 389.40112 137.61928 183.71774 -669.1157 0 Loop time of 0.020565 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 = -669.115695565 -669.115695565 -669.115695565 Force two-norm initial, final = 0.494296 0.494296 Force max component initial, final = 0.425064 0.425064 Final line search alpha, max atom move = 4.4872e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018029 | 0.018029 | 0.018029 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.13 Other | | 0.001935 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102 -669.08455 -669.08455 542.97448 905.13449 207.93197 515.85698 -669.08455 0 1108 -669.08467 -669.08467 12.550896 44.802899 -17.622051 10.47184 -669.08467 0 Loop time of 0.0321889 on 1 procs for 6 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.084548501 -669.084673443 -669.084673443 Force two-norm initial, final = 1.16842 0.15097 Force max component initial, final = 0.988031 0.0499968 Final line search alpha, max atom move = 3.90046e-07 1.95011e-08 Iterations, force evaluations = 6 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027212 | 0.027212 | 0.027212 | 0.0 | 84.54 Neigh | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 3.40 Comm | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.002922 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108 -669.02609 -669.02609 455.81962 677.55046 138.77859 551.1298 -669.02609 0 1130 -669.03152 -669.03152 83.259082 54.172149 58.527729 137.07737 -669.03152 0 Loop time of 0.0634999 on 1 procs for 22 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.026086385 -669.031523786 -669.031523786 Force two-norm initial, final = 1.02646 0.178218 Force max component initial, final = 0.739745 0.149678 Final line search alpha, max atom move = 3.35345e-07 5.01935e-08 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04179 | 0.04179 | 0.04179 | 0.0 | 65.81 Neigh | 0.014771 | 0.014771 | 0.014771 | 0.0 | 23.26 Comm | 0.0023036 | 0.0023036 | 0.0023036 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.07 Other | | 0.004589 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 28 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130 -668.95447 -668.95447 561.90324 611.93717 268.28416 805.4884 -668.95447 0 1142 -668.95731 -668.95731 108.57657 139.89016 -32.329347 218.16891 -668.95731 0 Loop time of 0.0404251 on 1 procs for 12 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954473098 -668.957311489 -668.957311489 Force two-norm initial, final = 1.17084 0.305039 Force max component initial, final = 0.879586 0.238255 Final line search alpha, max atom move = 8.00549e-08 1.90735e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027828 | 0.027828 | 0.027828 | 0.0 | 68.84 Neigh | 0.0082333 | 0.0082333 | 0.0082333 | 0.0 | 20.37 Comm | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.002894 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142 -668.86387 -668.86387 546.64999 506.82287 183.8718 949.25529 -668.86387 0 1152 -668.86754 -668.86754 -102.33982 -82.958605 -100.70412 -123.35674 -668.86754 0 Loop time of 0.036392 on 1 procs for 10 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.863866233 -668.867540503 -668.867540503 Force two-norm initial, final = 1.22061 0.254544 Force max component initial, final = 1.0368 0.134725 Final line search alpha, max atom move = 1.6588e-07 2.23482e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027023 | 0.027023 | 0.027023 | 0.0 | 74.25 Neigh | 0.00526 | 0.00526 | 0.00526 | 0.0 | 14.45 Comm | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002855 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152 -668.76247 -668.76247 262.68649 56.111864 107.11103 624.83659 -668.76247 0 1153 -668.76247 -668.76247 262.68649 56.111864 107.11103 624.83659 -668.76247 0 Loop time of 0.0235701 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 = -668.762471297 -668.762471297 -668.762471297 Force two-norm initial, final = 0.733827 0.733827 Force max component initial, final = 0.682665 0.682665 Final line search alpha, max atom move = 1.39699e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019756 | 0.019756 | 0.019756 | 0.0 | 83.82 Neigh | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 4.42 Comm | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.002074 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153 -668.63963 -668.63963 556.07772 -19.160495 291.51742 1395.8762 -668.63963 0 1188 -668.65899 -668.65899 19.825243 13.211875 -59.244384 105.50824 -668.65899 0 Loop time of 0.0722308 on 1 procs for 35 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 = -668.639630638 -668.658992231 -668.658992231 Force two-norm initial, final = 1.64492 0.164405 Force max component initial, final = 1.52506 0.115248 Final line search alpha, max atom move = 4.20642e-07 4.84781e-08 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048473 | 0.048473 | 0.048473 | 0.0 | 67.11 Neigh | 0.015785 | 0.015785 | 0.015785 | 0.0 | 21.85 Comm | 0.0026498 | 0.0026498 | 0.0026498 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.005265 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188 -668.53743 -668.53743 248.31641 -223.30077 117.9464 850.30359 -668.53743 0 1197 -668.54203 -668.54203 49.78732 45.329392 96.320658 7.7119095 -668.54203 0 Loop time of 0.027869 on 1 procs for 9 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.537428693 -668.54203374 -668.54203374 Force two-norm initial, final = 1.03134 0.19243 Force max component initial, final = 0.929329 0.105288 Final line search alpha, max atom move = 1.99918e-07 2.10489e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020112 | 0.020112 | 0.020112 | 0.0 | 72.17 Neigh | 0.0047836 | 0.0047836 | 0.0047836 | 0.0 | 17.16 Comm | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.001987 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197 -668.41908 -668.41908 249.94841 -248.52156 259.07203 739.29474 -668.41908 0 1200 -668.41933 -668.41933 222.47114 268.03626 234.65099 164.72616 -668.41933 0 1226 -668.42938 -668.42938 187.51946 45.738057 260.40568 256.41465 -668.42938 0 Loop time of 0.067004 on 1 procs for 29 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.419081549 -668.429377306 -668.429377306 Force two-norm initial, final = 0.947132 0.426038 Force max component initial, final = 0.808128 0.284676 Final line search alpha, max atom move = 6.70006e-08 1.90735e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044845 | 0.044845 | 0.044845 | 0.0 | 66.93 Neigh | 0.014487 | 0.014487 | 0.014487 | 0.0 | 21.62 Comm | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 3.69 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.00512 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226 -668.31143 -668.31143 431.26086 -148.99141 406.13716 1036.6368 -668.31143 0 1244 -668.31857 -668.31857 -71.771551 -94.77792 -52.296459 -68.240275 -668.31857 0 Loop time of 0.0454462 on 1 procs for 18 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 = -668.311426201 -668.318570969 -668.318570969 Force two-norm initial, final = 1.29201 0.197988 Force max component initial, final = 1.13332 0.103679 Final line search alpha, max atom move = 3.02332e-07 3.13456e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030848 | 0.030848 | 0.030848 | 0.0 | 67.88 Neigh | 0.0096059 | 0.0096059 | 0.0096059 | 0.0 | 21.14 Comm | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003334 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244 -668.21404 -668.21404 262.25195 -60.774805 80.551575 766.97907 -668.21404 0 1300 -668.22942 -668.22942 19.009862 256.43074 224.37269 -423.77384 -668.22942 0 1311 -668.23079 -668.23079 73.27827 84.964748 71.683538 63.186523 -668.23079 0 Loop time of 0.12506 on 1 procs for 67 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 = -668.21403658 -668.230787426 -668.230787426 Force two-norm initial, final = 0.937866 0.191705 Force max component initial, final = 0.838759 0.0929569 Final line search alpha, max atom move = 2.05186e-07 1.90735e-08 Iterations, force evaluations = 67 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083376 | 0.083376 | 0.083376 | 0.0 | 66.67 Neigh | 0.027998 | 0.027998 | 0.027998 | 0.0 | 22.39 Comm | 0.0044415 | 0.0044415 | 0.0044415 | 0.0 | 3.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.08 Other | | 0.009125 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311 -668.1542 -668.1542 490.94367 341.05243 197.06774 934.71085 -668.1542 0 1321 -668.15779 -668.15779 -121.1477 -105.94228 -132.8639 -124.63692 -668.15779 0 Loop time of 0.0360949 on 1 procs for 10 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.154198892 -668.157792211 -668.157792211 Force two-norm initial, final = 1.14575 0.28461 Force max component initial, final = 1.02249 0.145405 Final line search alpha, max atom move = 1.7088e-07 2.48468e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025437 | 0.025437 | 0.025437 | 0.0 | 70.47 Neigh | 0.0067439 | 0.0067439 | 0.0067439 | 0.0 | 18.68 Comm | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.11 Other | | 0.002639 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321 -668.10492 -668.10492 303.73984 224.99711 -11.462462 697.68486 -668.10492 0 1347 -668.11283 -668.11283 -54.953109 -93.768517 -51.366766 -19.724044 -668.11283 0 Loop time of 0.0702779 on 1 procs for 26 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.104924696 -668.11283257 -668.11283257 Force two-norm initial, final = 0.843661 0.1631 Force max component initial, final = 0.763473 0.102634 Final line search alpha, max atom move = 2.66921e-07 2.73952e-08 Iterations, force evaluations = 26 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047272 | 0.047272 | 0.047272 | 0.0 | 67.26 Neigh | 0.015385 | 0.015385 | 0.015385 | 0.0 | 21.89 Comm | 0.0024683 | 0.0024683 | 0.0024683 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.08 Other | | 0.005092 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347 -668.08173 -668.08173 326.42046 225.25057 59.241422 694.76939 -668.08173 0 1390 -668.093 -668.093 57.848246 71.853191 8.3285054 93.363041 -668.093 0 Loop time of 0.071367 on 1 procs for 43 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 = -668.081733703 -668.093004283 -668.093004283 Force two-norm initial, final = 0.83936 0.184118 Force max component initial, final = 0.7605 0.102183 Final line search alpha, max atom move = 2.33386e-07 2.3848e-08 Iterations, force evaluations = 43 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055297 | 0.055297 | 0.055297 | 0.0 | 77.48 Neigh | 0.0080996 | 0.0080996 | 0.0080996 | 0.0 | 11.35 Comm | 0.0022295 | 0.0022295 | 0.0022295 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.07 Other | | 0.005688 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390 -668.07913 -668.07913 346.80662 325.95343 89.690147 624.77627 -668.07913 0 1400 -668.08155 -668.08155 -27.005037 -9.6980335 -82.761428 11.444352 -668.08155 0 1409 -668.08282 -668.08282 -57.39904 -54.8448 -21.634823 -95.717496 -668.08282 0 Loop time of 0.0464869 on 1 procs for 19 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 = -668.079134278 -668.082819147 -668.082819147 Force two-norm initial, final = 0.815646 0.173962 Force max component initial, final = 0.684074 0.104794 Final line search alpha, max atom move = 3.42598e-07 3.5902e-08 Iterations, force evaluations = 19 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030432 | 0.030432 | 0.030432 | 0.0 | 65.46 Neigh | 0.011034 | 0.011034 | 0.011034 | 0.0 | 23.74 Comm | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 3.97 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.00312 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409 -668.0781 -668.0781 102.29219 99.274693 14.811338 192.79054 -668.0781 0 1410 -668.0781 -668.0781 102.29219 99.274693 14.811338 192.79054 -668.0781 0 Loop time of 0.0222099 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 = -668.078104031 -668.078104031 -668.078104031 Force two-norm initial, final = 0.298495 0.298495 Force max component initial, final = 0.211136 0.211136 Final line search alpha, max atom move = 9.03372e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018696 | 0.018696 | 0.018696 | 0.0 | 84.18 Neigh | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 3.92 Comm | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001967 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410 -668.07781 -668.07781 114.72152 128.95289 0.45729829 214.75437 -668.07781 0 1431 -668.08184 -668.08184 109.67727 54.800764 118.5238 155.70726 -668.08184 0 Loop time of 0.040422 on 1 procs for 21 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 = -668.077811283 -668.081839498 -668.081839498 Force two-norm initial, final = 0.33101 0.241379 Force max component initial, final = 0.23519 0.170524 Final line search alpha, max atom move = 1.73086e-07 2.95153e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029423 | 0.029423 | 0.029423 | 0.0 | 72.79 Neigh | 0.0065653 | 0.0065653 | 0.0065653 | 0.0 | 16.24 Comm | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.002996 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431 -668.08446 -668.08446 -22.478008 -40.715879 55.636167 -82.354313 -668.08446 0 1433 -668.08448 -668.08448 116.31184 116.83676 110.83622 121.26253 -668.08448 0 Loop time of 0.0218899 on 1 procs for 2 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 = -668.084460796 -668.084482613 -668.084482613 Force two-norm initial, final = 0.160324 0.246085 Force max component initial, final = 0.0901981 0.132814 Final line search alpha, max atom move = 1.46005e-07 1.93914e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018166 | 0.018166 | 0.018166 | 0.0 | 82.99 Neigh | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 4.62 Comm | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.002019 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433 -668.09172 -668.09172 -134.4685 -73.433725 7.9202044 -337.89198 -668.09172 0 1451 -668.09473 -668.09473 18.497256 -39.021134 -12.18533 106.69823 -668.09473 0 Loop time of 0.052273 on 1 procs for 18 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.091717009 -668.09472785 -668.09472785 Force two-norm initial, final = 0.431028 0.154353 Force max component initial, final = 0.370055 0.116868 Final line search alpha, max atom move = 4.89218e-07 5.7174e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031673 | 0.031673 | 0.031673 | 0.0 | 60.59 Neigh | 0.014994 | 0.014994 | 0.014994 | 0.0 | 28.68 Comm | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.003489 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 29 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451 -668.11316 -668.11316 -334.3639 -303.32593 -147.86379 -551.90197 -668.11316 0 1500 -668.11606 -668.11606 156.1422 6.7078052 120.43206 341.28673 -668.11606 0 1504 -668.11606 -668.11606 156.1422 6.7078052 120.43206 341.28673 -668.11606 0 Loop time of 0.130394 on 1 procs for 53 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.113164427 -668.116060369 -668.116060369 Force two-norm initial, final = 0.732197 0.410547 Force max component initial, final = 0.60434 0.373765 Final line search alpha, max atom move = 0.0066887 0.0025 Iterations, force evaluations = 53 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076661 | 0.076661 | 0.076661 | 0.0 | 58.79 Neigh | 0.03988 | 0.03988 | 0.03988 | 0.0 | 30.58 Comm | 0.0053055 | 0.0053055 | 0.0053055 | 0.0 | 4.07 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.07 Other | | 0.008438 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504 -668.14972 -668.14972 -259.21068 -293.28649 -28.690649 -455.6549 -668.14972 0 1512 -668.15281 -668.15281 276.27075 397.86397 108.09766 322.85061 -668.15281 0 Loop time of 0.033572 on 1 procs for 8 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 = -668.149722425 -668.152814746 -668.152814746 Force two-norm initial, final = 0.659763 0.584025 Force max component initial, final = 0.498812 0.435522 Final line search alpha, max atom move = 2.18973e-08 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025586 | 0.025586 | 0.025586 | 0.0 | 76.21 Neigh | 0.0042527 | 0.0042527 | 0.0042527 | 0.0 | 12.67 Comm | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002619 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512 -668.20448 -668.20448 -170.00532 107.31858 -47.852426 -569.48213 -668.20448 0 1526 -668.21375 -668.21375 319.01382 119.00421 316.6585 521.37877 -668.21375 0 Loop time of 0.0380299 on 1 procs for 14 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.204476163 -668.213746041 -668.213746041 Force two-norm initial, final = 0.725204 0.698359 Force max component initial, final = 0.623252 0.570749 Final line search alpha, max atom move = 2.33993e-08 1.33551e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027611 | 0.027611 | 0.027611 | 0.0 | 72.60 Neigh | 0.006351 | 0.006351 | 0.006351 | 0.0 | 16.70 Comm | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002744 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526 -668.28925 -668.28925 -103.32656 -41.714758 152.68853 -420.95345 -668.28925 0 1541 -668.29832 -668.29832 39.664017 61.42721 -22.939339 80.504179 -668.29832 0 Loop time of 0.0445611 on 1 procs for 15 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.289254524 -668.298323038 -668.298323038 Force two-norm initial, final = 0.62772 0.214079 Force max component initial, final = 0.460508 0.0880835 Final line search alpha, max atom move = 2.46541e-07 2.17161e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032467 | 0.032467 | 0.032467 | 0.0 | 72.86 Neigh | 0.0070808 | 0.0070808 | 0.0070808 | 0.0 | 15.89 Comm | 0.0014954 | 0.0014954 | 0.0014954 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.10 Other | | 0.003475 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541 -668.39109 -668.39109 -313.07726 118.18131 -199.84368 -857.56942 -668.39109 0 1553 -668.39764 -668.39764 114.64333 -72.491684 76.505965 339.9157 -668.39764 0 Loop time of 0.040513 on 1 procs for 12 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.391088567 -668.397637482 -668.397637482 Force two-norm initial, final = 1.04947 0.42888 Force max component initial, final = 0.937929 0.371904 Final line search alpha, max atom move = 4.05279e-08 1.50725e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028787 | 0.028787 | 0.028787 | 0.0 | 71.06 Neigh | 0.0072649 | 0.0072649 | 0.0072649 | 0.0 | 17.93 Comm | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.14 Other | | 0.00298 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553 -668.49527 -668.49527 -192.15162 115.60867 -117.95003 -574.11351 -668.49527 0 1600 -668.52125 -668.52125 -82.463045 -87.629423 -86.487854 -73.271858 -668.52125 0 Loop time of 0.100263 on 1 procs for 47 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 = -668.49526665 -668.521245367 -668.521245367 Force two-norm initial, final = 0.771184 0.181399 Force max component initial, final = 0.627756 0.095743 Final line search alpha, max atom move = 2.64581e-07 2.53318e-08 Iterations, force evaluations = 47 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066785 | 0.066785 | 0.066785 | 0.0 | 66.61 Neigh | 0.021996 | 0.021996 | 0.021996 | 0.0 | 21.94 Comm | 0.0036631 | 0.0036631 | 0.0036631 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.09 Other | | 0.007726 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 46 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600 -668.63257 -668.63257 -435.41042 93.128073 -298.6347 -1100.7246 -668.63257 0 1611 -668.6377 -668.6377 -119.5577 -207.37624 -124.48552 -26.811332 -668.6377 0 Loop time of 0.0376821 on 1 procs for 11 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 = -668.632570391 -668.637703597 -668.637703597 Force two-norm initial, final = 1.29028 0.294162 Force max component initial, final = 1.20307 0.226515 Final line search alpha, max atom move = 1.16593e-07 2.641e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026784 | 0.026784 | 0.026784 | 0.0 | 71.08 Neigh | 0.0065668 | 0.0065668 | 0.0065668 | 0.0 | 17.43 Comm | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002954 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611 -668.74332 -668.74332 -536.16666 -176.61837 -343.32916 -1088.5525 -668.74332 0 1620 -668.7513 -668.7513 205.2768 222.55151 232.21755 161.06134 -668.7513 0 Loop time of 0.034806 on 1 procs for 9 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.743322943 -668.75129779 -668.75129779 Force two-norm initial, final = 1.31343 0.43318 Force max component initial, final = 1.18952 0.253673 Final line search alpha, max atom move = 5.73597e-08 1.45506e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024844 | 0.024844 | 0.024844 | 0.0 | 71.38 Neigh | 0.0059378 | 0.0059378 | 0.0059378 | 0.0 | 17.06 Comm | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002716 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620 -668.85175 -668.85175 -301.60614 41.117157 6.2157079 -952.15128 -668.85175 0 1631 -668.86191 -668.86191 303.15169 22.737068 468.43244 418.28555 -668.86191 0 Loop time of 0.031235 on 1 procs for 11 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.851753577 -668.86191467 -668.86191467 Force two-norm initial, final = 1.09715 0.726295 Force max component initial, final = 1.04006 0.511532 Final line search alpha, max atom move = 1.61519e-08 8.2622e-09 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025501 | 0.025501 | 0.025501 | 0.0 | 81.64 Neigh | 0.002104 | 0.002104 | 0.002104 | 0.0 | 6.74 Comm | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002649 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631 -668.95811 -668.95811 -294.5705 -391.10026 245.49959 -738.11082 -668.95811 0 1650 -668.97269 -668.97269 192.02078 186.17972 311.94282 77.93979 -668.97269 0 Loop time of 0.0471342 on 1 procs for 19 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.958107834 -668.97269314 -668.97269314 Force two-norm initial, final = 0.994523 0.48467 Force max component initial, final = 0.805964 0.340435 Final line search alpha, max atom move = 3.87282e-08 1.31844e-08 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033592 | 0.033592 | 0.033592 | 0.0 | 71.27 Neigh | 0.0082028 | 0.0082028 | 0.0082028 | 0.0 | 17.40 Comm | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.09 Other | | 0.003641 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650 -669.06619 -669.06619 -447.24646 -412.09686 129.52401 -1059.1665 -669.06619 0 1678 -669.08274 -669.08274 418.55486 129.23868 121.85908 1004.5668 -669.08274 0 Loop time of 0.0572128 on 1 procs for 28 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 = -669.066193618 -669.082740189 -669.082740189 Force two-norm initial, final = 1.26395 1.1229 Force max component initial, final = 1.15612 1.09725 Final line search alpha, max atom move = 6.47113e-09 7.10042e-09 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037419 | 0.037419 | 0.037419 | 0.0 | 65.40 Neigh | 0.013722 | 0.013722 | 0.013722 | 0.0 | 23.98 Comm | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.07 Other | | 0.003932 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678 -669.15747 -669.15747 -154.95239 -542.62524 -3.5367857 81.304855 -669.15747 0 1695 -669.16143 -669.16143 108.49272 652.75854 -198.82033 -128.46004 -669.16143 0 Loop time of 0.049068 on 1 procs for 17 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 = -669.157465738 -669.161428761 -669.161428761 Force two-norm initial, final = 0.668116 0.767887 Force max component initial, final = 0.592063 0.712644 Final line search alpha, max atom move = 1.33822e-08 9.53674e-09 Iterations, force evaluations = 17 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03892 | 0.03892 | 0.03892 | 0.0 | 79.32 Neigh | 0.0040781 | 0.0040781 | 0.0040781 | 0.0 | 8.31 Comm | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.10 Other | | 0.004438 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695 -669.20741 -669.20741 -287.98125 72.091747 -224.52516 -711.51032 -669.20741 0 1697 -669.2075 -669.2075 255.58232 502.76575 295.16308 -31.181875 -669.2075 0 Loop time of 0.023802 on 1 procs for 2 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 = -669.207409914 -669.207501127 -669.207501127 Force two-norm initial, final = 0.849102 0.676653 Force max component initial, final = 0.776248 0.548395 Final line search alpha, max atom move = 1.60643e-08 8.8096e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018956 | 0.018956 | 0.018956 | 0.0 | 79.64 Neigh | 0.0020201 | 0.0020201 | 0.0020201 | 0.0 | 8.49 Comm | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.002044 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697 -669.21932 -669.21932 132.92635 198.19462 397.87615 -197.29172 -669.21932 0 1700 -669.21947 -669.21947 -6.1244796 -37.836502 -92.154665 111.61773 -669.21947 0 1714 -669.22549 -669.22549 7.4621753 145.04262 139.21386 -261.86995 -669.22549 0 Loop time of 0.0450399 on 1 procs for 17 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.219318734 -669.225491966 -669.225491966 Force two-norm initial, final = 0.594736 0.398881 Force max component initial, final = 0.433993 0.285665 Final line search alpha, max atom move = 6.51117e-08 1.86001e-08 Iterations, force evaluations = 17 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031976 | 0.031976 | 0.031976 | 0.0 | 70.99 Neigh | 0.0080051 | 0.0080051 | 0.0080051 | 0.0 | 17.77 Comm | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 3.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003407 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714 -669.20855 -669.20855 157.69042 214.69105 310.42068 -52.04047 -669.20855 0 1715 -669.20855 -669.20855 157.69042 214.69105 310.42068 -52.04047 -669.20855 0 Loop time of 0.0197201 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 = -669.208547562 -669.208547562 -669.208547562 Force two-norm initial, final = 0.44034 0.44034 Force max component initial, final = 0.338609 0.338609 Final line search alpha, max atom move = 5.63289e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017159 | 0.017159 | 0.017159 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001963 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715 -669.18626 -669.18626 329.59185 235.36062 549.26408 204.15084 -669.18626 0 1716 -669.18626 -669.18626 329.59185 235.36062 549.26408 204.15084 -669.18626 0 Loop time of 0.0225132 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 = -669.186264809 -669.186264809 -669.186264809 Force two-norm initial, final = 0.703656 0.703656 Force max component initial, final = 0.599141 0.599141 Final line search alpha, max atom move = 1.59174e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019605 | 0.019605 | 0.019605 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.002244 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716 -669.14182 -669.14182 710.93103 490.20799 880.39609 762.189 -669.14182 0 1719 -669.14185 -669.14185 395.5351 192.13754 550.44533 444.02242 -669.14185 0 Loop time of 0.028553 on 1 procs for 3 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 = -669.141819593 -669.141846183 -669.141846183 Force two-norm initial, final = 1.39764 0.832491 Force max component initial, final = 0.960342 0.600469 Final line search alpha, max atom move = 1.58822e-08 9.53674e-09 Iterations, force evaluations = 3 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022127 | 0.022127 | 0.022127 | 0.0 | 77.49 Neigh | 0.0031347 | 0.0031347 | 0.0031347 | 0.0 | 10.98 Comm | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002349 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719 -669.08608 -669.08608 851.59447 472.01598 921.96624 1160.8012 -669.08608 0 1720 -669.08608 -669.08608 851.59447 472.01598 921.96624 1160.8012 -669.08608 0 Loop time of 0.0229039 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 = -669.086078693 -669.086078693 -669.086078693 Force two-norm initial, final = 1.74217 1.74217 Force max component initial, final = 1.26635 1.26635 Final line search alpha, max atom move = 3.76544e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019602 | 0.019602 | 0.019602 | 0.0 | 85.58 Neigh | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 2.97 Comm | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001958 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720 -669.02768 -669.02768 1276.3066 624.96763 1279.8699 1924.0822 -669.02768 0 1738 -669.04532 -669.04532 196.45132 232.01235 159.38078 197.96084 -669.04532 0 Loop time of 0.050653 on 1 procs for 18 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 = -669.0276822 -669.045323294 -669.045323294 Force two-norm initial, final = 2.67155 0.395379 Force max component initial, final = 2.09904 0.253283 Final line search alpha, max atom move = 4.96005e-08 1.2563e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034829 | 0.034829 | 0.034829 | 0.0 | 68.76 Neigh | 0.010009 | 0.010009 | 0.010009 | 0.0 | 19.76 Comm | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.10 Other | | 0.003923 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738 -668.99873 -668.99873 575.0349 287.77469 466.26813 971.06189 -668.99873 0 1739 -668.99873 -668.99873 575.0349 287.77469 466.26813 971.06189 -668.99873 0 Loop time of 0.0209739 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 = -668.998731582 -668.998731582 -668.998731582 Force two-norm initial, final = 1.24106 1.24106 Force max component initial, final = 1.05984 1.05984 Final line search alpha, max atom move = 4.49912e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017923 | 0.017923 | 0.017923 | 0.0 | 85.45 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 3.23 Comm | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001759 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739 -668.9589 -668.9589 886.36406 258.31521 703.71403 1697.0629 -668.9589 0 1757 -668.96913 -668.96913 87.41996 139.01992 103.0607 20.179263 -668.96913 0 Loop time of 0.0474961 on 1 procs for 18 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.958898327 -668.969133886 -668.969133886 Force two-norm initial, final = 2.05726 0.250145 Force max component initial, final = 1.85222 0.15183 Final line search alpha, max atom move = 1.32346e-07 2.00941e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031296 | 0.031296 | 0.031296 | 0.0 | 65.89 Neigh | 0.01085 | 0.01085 | 0.01085 | 0.0 | 22.84 Comm | 0.0017605 | 0.0017605 | 0.0017605 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003554 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 25 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757 -668.94358 -668.94358 348.95353 117.43731 262.81792 666.60537 -668.94358 0 1773 -668.94831 -668.94831 188.0496 219.89735 124.12666 220.12481 -668.94831 0 Loop time of 0.041502 on 1 procs for 16 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 = -668.943578501 -668.948312384 -668.948312384 Force two-norm initial, final = 0.826306 0.404117 Force max component initial, final = 0.727819 0.240301 Final line search alpha, max atom move = 5.99418e-08 1.44041e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029741 | 0.029741 | 0.029741 | 0.0 | 71.66 Neigh | 0.00702 | 0.00702 | 0.00702 | 0.0 | 16.91 Comm | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003223 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773 -668.93609 -668.93609 393.53396 233.19337 198.11367 749.29485 -668.93609 0 1774 -668.93609 -668.93609 393.53396 233.19337 198.11367 749.29485 -668.93609 0 Loop time of 0.0234759 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.936087771 -668.936087771 -668.936087771 Force two-norm initial, final = 0.905673 0.905673 Force max component initial, final = 0.818194 0.818194 Final line search alpha, max atom move = 1.16558e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019695 | 0.019695 | 0.019695 | 0.0 | 83.89 Neigh | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 3.63 Comm | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.002223 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774 -668.93522 -668.93522 539.7378 284.4786 181.82475 1152.91 -668.93522 0 1784 -668.9375 -668.9375 114.22161 56.432013 61.816288 224.41652 -668.9375 0 Loop time of 0.0348129 on 1 procs for 10 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.935216198 -668.937496648 -668.937496648 Force two-norm initial, final = 1.32926 0.305714 Force max component initial, final = 1.25892 0.244999 Final line search alpha, max atom move = 7.78513e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023603 | 0.023603 | 0.023603 | 0.0 | 67.80 Neigh | 0.0073221 | 0.0073221 | 0.0073221 | 0.0 | 21.03 Comm | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002536 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784 -668.94775 -668.94775 188.98085 129.83677 -39.166091 476.27186 -668.94775 0 1785 -668.94775 -668.94775 188.98085 129.83677 -39.166091 476.27186 -668.94775 0 Loop time of 0.0204141 on 1 procs for 1 steps with 116 atoms 117.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.947746667 -668.947746667 -668.947746667 Force two-norm initial, final = 0.572353 0.572353 Force max component initial, final = 0.520169 0.520169 Final line search alpha, max atom move = 3.66678e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016814 | 0.016814 | 0.016814 | 0.0 | 82.36 Neigh | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 5.20 Comm | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001866 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785 -668.96718 -668.96718 178.73086 180.00249 -220.35372 576.54383 -668.96718 0 1786 -668.96718 -668.96718 178.73086 180.00249 -220.35372 576.54383 -668.96718 0 Loop time of 0.0231729 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 = -668.96718082 -668.96718082 -668.96718082 Force two-norm initial, final = 0.737437 0.737437 Force max component initial, final = 0.629683 0.629683 Final line search alpha, max atom move = 1.51453e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019658 | 0.019658 | 0.019658 | 0.0 | 84.83 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.03 Comm | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.002089 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786 -668.99344 -668.99344 60.479031 135.48942 -469.4821 515.42978 -668.99344 0 1791 -668.99621 -668.99621 242.27671 473.57389 79.601041 173.65519 -668.99621 0 Loop time of 0.0279622 on 1 procs for 5 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.993444755 -668.996207089 -668.996207089 Force two-norm initial, final = 0.825826 0.568954 Force max component initial, final = 0.562936 0.517259 Final line search alpha, max atom move = 4.10564e-08 2.12368e-08 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021273 | 0.021273 | 0.021273 | 0.0 | 76.08 Neigh | 0.0033576 | 0.0033576 | 0.0033576 | 0.0 | 12.01 Comm | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002333 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791 -669.02779 -669.02779 -5.3574157 260.58904 -224.03151 -52.629785 -669.02779 0 1797 -669.02862 -669.02862 175.43656 149.9298 179.12715 197.25274 -669.02862 0 Loop time of 0.0277488 on 1 procs for 6 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 = -669.027787408 -669.028621929 -669.028621929 Force two-norm initial, final = 0.399534 0.341478 Force max component initial, final = 0.284586 0.215416 Final line search alpha, max atom move = 7.27892e-08 1.568e-08 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021729 | 0.021729 | 0.021729 | 0.0 | 78.31 Neigh | 0.0027552 | 0.0027552 | 0.0027552 | 0.0 | 9.93 Comm | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002326 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797 -669.061 -669.061 -168.92564 -229.88112 -135.88849 -141.0073 -669.061 0 1800 -669.06122 -669.06122 580.42277 821.69927 426.18807 493.38098 -669.06122 0 1803 -669.06186 -669.06186 168.56122 278.39152 -48.960524 276.25266 -669.06186 0 Loop time of 0.025825 on 1 procs for 6 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 = -669.060996298 -669.061859268 -669.061859268 Force two-norm initial, final = 0.357922 0.436664 Force max component initial, final = 0.251032 0.304024 Final line search alpha, max atom move = 5.75237e-08 1.74886e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021291 | 0.021291 | 0.021291 | 0.0 | 82.44 Neigh | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 5.86 Comm | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 3.09 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.06 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.002183 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803 -669.09054 -669.09054 -166.72774 -115.84705 -323.14703 -61.189142 -669.09054 0 1809 -669.09118 -669.09118 484.0229 447.37063 528.00183 476.69624 -669.09118 0 Loop time of 0.024924 on 1 procs for 6 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 = -669.090535676 -669.091175196 -669.091175196 Force two-norm initial, final = 0.400216 0.919642 Force max component initial, final = 0.352833 0.576496 Final line search alpha, max atom move = 9.12943e-09 5.26308e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02096 | 0.02096 | 0.02096 | 0.0 | 84.09 Neigh | 0.001035 | 0.001035 | 0.001035 | 0.0 | 4.15 Comm | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.002172 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809 -669.10824 -669.10824 304.58878 279.40134 350.42426 283.94074 -669.10824 0 1810 -669.10824 -669.10824 304.58878 279.40134 350.42426 283.94074 -669.10824 0 Loop time of 0.0228879 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 = -669.108237235 -669.108237235 -669.108237235 Force two-norm initial, final = 0.591827 0.591827 Force max component initial, final = 0.382525 0.382525 Final line search alpha, max atom move = 2.4931e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01895 | 0.01895 | 0.01895 | 0.0 | 82.79 Neigh | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 4.76 Comm | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.002149 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810 -669.10552 -669.10552 371.17895 476.81969 300.20477 336.51241 -669.10552 0 1811 -669.10552 -669.10552 371.17895 476.81969 300.20477 336.51241 -669.10552 0 Loop time of 0.0215321 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 = -669.105516881 -669.105516881 -669.105516881 Force two-norm initial, final = 0.723934 0.723934 Force max component initial, final = 0.520499 0.520499 Final line search alpha, max atom move = 1.83223e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018731 | 0.018731 | 0.018731 | 0.0 | 86.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.13 Other | | 0.002174 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811 -669.07785 -669.07785 659.6688 971.48002 363.09136 644.43503 -669.07785 0 1814 -669.07788 -669.07788 159.74664 420.1361 -93.267513 152.37133 -669.07788 0 Loop time of 0.022815 on 1 procs for 3 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 = -669.07785071 -669.077879157 -669.077879157 Force two-norm initial, final = 1.33417 0.501869 Force max component initial, final = 1.06047 0.458661 Final line search alpha, max atom move = 4.15851e-08 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020103 | 0.020103 | 0.020103 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.002078 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814 -669.02365 -669.02365 572.97617 1021.382 40.596235 656.95027 -669.02365 0 1835 -669.02636 -669.02636 94.200901 106.04329 87.300447 89.258961 -669.02636 0 Loop time of 0.0508931 on 1 procs for 21 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 = -669.023645018 -669.02636342 -669.02636342 Force two-norm initial, final = 1.34624 0.185067 Force max component initial, final = 1.11515 0.115758 Final line search alpha, max atom move = 2.5263e-07 2.92439e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032573 | 0.032573 | 0.032573 | 0.0 | 64.00 Neigh | 0.012872 | 0.012872 | 0.012872 | 0.0 | 25.29 Comm | 0.001951 | 0.001951 | 0.001951 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.07 Other | | 0.003459 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 25 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835 -668.95142 -668.95142 537.72079 635.84471 258.88057 718.43709 -668.95142 0 1852 -668.95452 -668.95452 70.317885 45.597329 97.103341 68.252985 -668.95452 0 Loop time of 0.039336 on 1 procs for 17 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 = -668.951417762 -668.954523085 -668.954523085 Force two-norm initial, final = 1.11135 0.15556 Force max component initial, final = 0.784548 0.106074 Final line search alpha, max atom move = 2.50383e-07 2.6559e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030814 | 0.030814 | 0.030814 | 0.0 | 78.34 Neigh | 0.0038466 | 0.0038466 | 0.0038466 | 0.0 | 9.78 Comm | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.13 Other | | 0.003313 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852 -668.86166 -668.86166 477.97599 393.81086 272.01596 768.10115 -668.86166 0 1861 -668.86581 -668.86581 200.58625 199.13215 141.15124 261.47537 -668.86581 0 Loop time of 0.0361168 on 1 procs for 9 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.861663761 -668.865810654 -668.865810654 Force two-norm initial, final = 1.0404 0.417035 Force max component initial, final = 0.838962 0.285591 Final line search alpha, max atom move = 3.93464e-08 1.1237e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025676 | 0.025676 | 0.025676 | 0.0 | 71.09 Neigh | 0.0063989 | 0.0063989 | 0.0063989 | 0.0 | 17.72 Comm | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002772 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861 -668.76069 -668.76069 538.84806 325.86219 309.03847 981.64352 -668.76069 0 1862 -668.76069 -668.76069 538.84806 325.86219 309.03847 981.64352 -668.76069 0 Loop time of 0.024107 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 = -668.760689794 -668.760689794 -668.760689794 Force two-norm initial, final = 1.21045 1.21045 Force max component initial, final = 1.07237 1.07237 Final line search alpha, max atom move = 4.44657e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020153 | 0.020153 | 0.020153 | 0.0 | 83.60 Neigh | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 4.41 Comm | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002167 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862 -668.63784 -668.63784 808.57444 240.57026 458.55685 1726.5962 -668.63784 0 1900 -668.65899 -668.65899 30.1555 152.84523 58.162737 -120.54147 -668.65899 0 1906 -668.65933 -668.65933 154.86279 137.80229 68.330243 258.45583 -668.65933 0 Loop time of 0.083955 on 1 procs for 44 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.637842821 -668.659327772 -668.659327772 Force two-norm initial, final = 2.04793 0.349387 Force max component initial, final = 1.88618 0.282286 Final line search alpha, max atom move = 9.47371e-08 2.67429e-08 Iterations, force evaluations = 44 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056488 | 0.056488 | 0.056488 | 0.0 | 67.28 Neigh | 0.017823 | 0.017823 | 0.017823 | 0.0 | 21.23 Comm | 0.0031178 | 0.0031178 | 0.0031178 | 0.0 | 3.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.08 Other | | 0.006435 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906 -668.54015 -668.54015 362.69884 -102.83 220.70009 970.22643 -668.54015 0 1916 -668.54333 -668.54333 107.59002 38.962615 73.190311 210.61714 -668.54333 0 Loop time of 0.0423 on 1 procs for 10 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.540151222 -668.543329561 -668.543329561 Force two-norm initial, final = 1.12276 0.289798 Force max component initial, final = 1.06034 0.230136 Final line search alpha, max atom move = 8.28793e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029083 | 0.029083 | 0.029083 | 0.0 | 68.76 Neigh | 0.0082989 | 0.0082989 | 0.0082989 | 0.0 | 19.62 Comm | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.07 Other | | 0.003291 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916 -668.42227 -668.42227 297.7205 -250.45218 219.9383 923.67539 -668.42227 0 1945 -668.42998 -668.42998 117.62842 106.83717 128.47314 117.57496 -668.42998 0 Loop time of 0.0672829 on 1 procs for 29 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 = -668.422274207 -668.429981699 -668.429981699 Force two-norm initial, final = 1.10109 0.237338 Force max component initial, final = 1.00965 0.140448 Final line search alpha, max atom move = 2.11107e-07 2.96497e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044111 | 0.044111 | 0.044111 | 0.0 | 65.56 Neigh | 0.015486 | 0.015486 | 0.015486 | 0.0 | 23.02 Comm | 0.0025451 | 0.0025451 | 0.0025451 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.15 Other | | 0.005039 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 31 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945 -668.31331 -668.31331 356.22598 -76.995475 264.48476 881.18865 -668.31331 0 1986 -668.3232 -668.3232 161.76773 155.97345 90.447138 238.88261 -668.3232 0 Loop time of 0.102724 on 1 procs for 41 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.313313879 -668.323200112 -668.323200112 Force two-norm initial, final = 1.06164 0.347842 Force max component initial, final = 0.963376 0.261124 Final line search alpha, max atom move = 7.30439e-08 1.90735e-08 Iterations, force evaluations = 41 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074371 | 0.074371 | 0.074371 | 0.0 | 72.40 Neigh | 0.018531 | 0.018531 | 0.018531 | 0.0 | 18.04 Comm | 0.0031707 | 0.0031707 | 0.0031707 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.07 Other | | 0.006577 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986 -668.22203 -668.22203 502.8664 212.35207 221.31818 1074.9289 -668.22203 0 1996 -668.22674 -668.22674 -148.21514 -146.3181 -152.98756 -145.33976 -668.22674 0 Loop time of 0.0401001 on 1 procs for 10 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 = -668.222031829 -668.226737912 -668.226737912 Force two-norm initial, final = 1.27568 0.330416 Force max component initial, final = 1.17544 0.16736 Final line search alpha, max atom move = 1.42364e-07 2.3826e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027556 | 0.027556 | 0.027556 | 0.0 | 68.72 Neigh | 0.0080829 | 0.0080829 | 0.0080829 | 0.0 | 20.16 Comm | 0.001415 | 0.001415 | 0.001415 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.00301 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996 -668.14756 -668.14756 265.82106 113.61128 -22.380162 706.23207 -668.14756 0 2000 -668.14791 -668.14791 -148.98612 -322.57597 -373.13866 248.75627 -668.14791 0 2005 -668.15334 -668.15334 390.20396 434.44309 342.39226 393.77654 -668.15334 0 Loop time of 0.0398381 on 1 procs for 9 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 = -668.147560727 -668.153336333 -668.153336333 Force two-norm initial, final = 0.837085 0.771296 Force max component initial, final = 0.772541 0.475338 Final line search alpha, max atom move = 1.50737e-08 7.16508e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027732 | 0.027732 | 0.027732 | 0.0 | 69.61 Neigh | 0.007575 | 0.007575 | 0.007575 | 0.0 | 19.01 Comm | 0.001405 | 0.001405 | 0.001405 | 0.0 | 3.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.10 Other | | 0.003065 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005 -668.09956 -668.09956 813.63351 768.4352 469.54022 1202.9251 -668.09956 0 2033 -668.11239 -668.11239 -73.051964 -44.16003 -109.89476 -65.101103 -668.11239 0 Loop time of 0.0630269 on 1 procs for 28 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 = -668.099564551 -668.112387285 -668.112387285 Force two-norm initial, final = 1.6634 0.184496 Force max component initial, final = 1.31604 0.120301 Final line search alpha, max atom move = 2.84833e-07 3.42657e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042798 | 0.042798 | 0.042798 | 0.0 | 67.90 Neigh | 0.013256 | 0.013256 | 0.013256 | 0.0 | 21.03 Comm | 0.0022652 | 0.0022652 | 0.0022652 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.09 Other | | 0.004651 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033 -668.08082 -668.08082 304.13807 270.69588 3.111065 638.60725 -668.08082 0 2043 -668.08449 -668.08449 43.633758 73.607049 17.162334 40.131891 -668.08449 0 Loop time of 0.041096 on 1 procs for 10 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 = -668.080820137 -668.084493024 -668.084493024 Force two-norm initial, final = 0.803127 0.242437 Force max component initial, final = 0.699004 0.0805839 Final line search alpha, max atom move = 1.18346e-07 9.53674e-09 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030711 | 0.030711 | 0.030711 | 0.0 | 74.73 Neigh | 0.0058391 | 0.0058391 | 0.0058391 | 0.0 | 14.21 Comm | 0.001353 | 0.001353 | 0.001353 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.00316 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043 -668.06965 -668.06965 319.60155 318.06686 94.765231 545.97256 -668.06965 0 2082 -668.08524 -668.08524 104.86734 72.578012 103.62063 138.40337 -668.08524 0 Loop time of 0.0644081 on 1 procs for 39 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 = -668.069648672 -668.085243304 -668.085243304 Force two-norm initial, final = 0.728777 0.223783 Force max component initial, final = 0.597746 0.151517 Final line search alpha, max atom move = 1.51068e-07 2.28893e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045168 | 0.045168 | 0.045168 | 0.0 | 70.13 Neigh | 0.012232 | 0.012232 | 0.012232 | 0.0 | 18.99 Comm | 0.0022235 | 0.0022235 | 0.0022235 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.09 Other | | 0.004729 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082 -668.08092 -668.08092 251.40308 213.58104 137.16482 403.46339 -668.08092 0 2092 -668.0824 -668.0824 199.46296 204.92368 161.95149 231.5137 -668.0824 0 Loop time of 0.0369868 on 1 procs for 10 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 = -668.080916559 -668.08240246 -668.08240246 Force two-norm initial, final = 0.534541 0.42345 Force max component initial, final = 0.441832 0.253524 Final line search alpha, max atom move = 3.76167e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025286 | 0.025286 | 0.025286 | 0.0 | 68.36 Neigh | 0.0076733 | 0.0076733 | 0.0076733 | 0.0 | 20.75 Comm | 0.001322 | 0.001322 | 0.001322 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002674 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092 -668.08245 -668.08245 202.6358 225.33317 145.92639 236.64785 -668.08245 0 2093 -668.08245 -668.08245 202.6358 225.33317 145.92639 236.64785 -668.08245 0 Loop time of 0.023005 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.082453685 -668.082453685 -668.082453685 Force two-norm initial, final = 0.431869 0.431869 Force max component initial, final = 0.259179 0.259179 Final line search alpha, max atom move = 3.67959e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019349 | 0.019349 | 0.019349 | 0.0 | 84.11 Neigh | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 3.78 Comm | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.14 Other | | 0.002085 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093 -668.08529 -668.08529 71.371749 131.87205 84.263334 -2.0201312 -668.08529 0 2094 -668.08529 -668.08529 71.371749 131.87205 84.263334 -2.0201312 -668.08529 0 Loop time of 0.0214019 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 = -668.085287972 -668.085287972 -668.085287972 Force two-norm initial, final = 0.284735 0.284735 Force max component initial, final = 0.144428 0.144428 Final line search alpha, max atom move = 1.32063e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018686 | 0.018686 | 0.018686 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.002092 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094 -668.09257 -668.09257 -172.00457 -49.944068 -14.411023 -451.65863 -668.09257 0 2100 -668.09652 -668.09652 878.4028 629.02164 500.36906 1505.8177 -668.09652 0 2128 -668.0995 -668.0995 65.382248 142.50823 36.355868 17.28265 -668.0995 0 Loop time of 0.0791061 on 1 procs for 34 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 = -668.092565937 -668.099501319 -668.099501319 Force two-norm initial, final = 0.598729 0.178116 Force max component initial, final = 0.494661 0.156046 Final line search alpha, max atom move = 2.15488e-07 3.36261e-08 Iterations, force evaluations = 34 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048739 | 0.048739 | 0.048739 | 0.0 | 61.61 Neigh | 0.021516 | 0.021516 | 0.021516 | 0.0 | 27.20 Comm | 0.0031626 | 0.0031626 | 0.0031626 | 0.0 | 4.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.08 Other | | 0.005606 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 44 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128 -668.119 -668.119 -284.40562 -118.11699 -97.943084 -637.15678 -668.119 0 2150 -668.1218 -668.1218 49.530312 37.125338 49.883679 61.581919 -668.1218 0 Loop time of 0.0518451 on 1 procs for 22 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 = -668.118997872 -668.121798693 -668.121798693 Force two-norm initial, final = 0.744718 0.119217 Force max component initial, final = 0.697664 0.067439 Final line search alpha, max atom move = 6.16869e-07 4.1601e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036069 | 0.036069 | 0.036069 | 0.0 | 69.57 Neigh | 0.010042 | 0.010042 | 0.010042 | 0.0 | 19.37 Comm | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003818 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 23 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2150 -668.15719 -668.15719 -366.55599 -263.17877 -100.35404 -736.13516 -668.15719 0 2166 -668.16099 -668.16099 128.90197 200.98945 119.38012 66.336326 -668.16099 0 Loop time of 0.049876 on 1 procs for 16 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.157188894 -668.160992683 -668.160992683 Force two-norm initial, final = 0.902273 0.298677 Force max component initial, final = 0.805856 0.219969 Final line search alpha, max atom move = 8.67097e-08 1.90735e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034811 | 0.034811 | 0.034811 | 0.0 | 69.79 Neigh | 0.0093524 | 0.0093524 | 0.0093524 | 0.0 | 18.75 Comm | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003912 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2166 -668.21883 -668.21883 -322.96685 -83.994249 -40.987048 -843.91924 -668.21883 0 2179 -668.22326 -668.22326 27.282107 -43.088907 5.1250065 119.81022 -668.22326 0 Loop time of 0.0417311 on 1 procs for 13 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 = -668.2188279 -668.223264114 -668.223264114 Force two-norm initial, final = 0.95392 0.197034 Force max component initial, final = 0.92353 0.131149 Final line search alpha, max atom move = 2.90868e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028871 | 0.028871 | 0.028871 | 0.0 | 69.18 Neigh | 0.0082099 | 0.0082099 | 0.0082099 | 0.0 | 19.67 Comm | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.07 Other | | 0.003101 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179 -668.30155 -668.30155 -390.1559 -189.03373 -157.94884 -823.48514 -668.30155 0 2186 -668.30732 -668.30732 281.66523 567.13384 569.15954 -291.29769 -668.30732 0 Loop time of 0.035522 on 1 procs for 7 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.301553759 -668.307322191 -668.307322191 Force two-norm initial, final = 0.979115 0.951585 Force max component initial, final = 0.900915 0.622536 Final line search alpha, max atom move = 1.22359e-08 7.61731e-09 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025712 | 0.025712 | 0.025712 | 0.0 | 72.38 Neigh | 0.0056872 | 0.0056872 | 0.0056872 | 0.0 | 16.01 Comm | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002832 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186 -668.4 -668.4 -60.957978 632.70876 396.89245 -1212.4751 -668.4 0 2196 -668.41031 -668.41031 258.62423 399.14093 321.16376 55.568004 -668.41031 0 Loop time of 0.039438 on 1 procs for 10 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.399995369 -668.41031433 -668.41031433 Force two-norm initial, final = 1.58835 0.611333 Force max component initial, final = 1.32598 0.436204 Final line search alpha, max atom move = 1.93276e-08 8.43078e-09 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027486 | 0.027486 | 0.027486 | 0.0 | 69.69 Neigh | 0.00753 | 0.00753 | 0.00753 | 0.0 | 19.09 Comm | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.19 Other | | 0.00297 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2196 -668.51351 -668.51351 -40.79933 608.06412 140.3205 -870.78261 -668.51351 0 2200 -668.51537 -668.51537 -802.91312 -2336.1559 216.67388 -289.25735 -668.51537 0 2219 -668.52859 -668.52859 9.5228277 58.69058 -77.653442 47.531346 -668.52859 0 Loop time of 0.0467241 on 1 procs for 23 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 = -668.513510743 -668.528592857 -668.528592857 Force two-norm initial, final = 1.20331 0.192649 Force max component initial, final = 0.951989 0.0848673 Final line search alpha, max atom move = 2.51682e-07 2.13596e-08 Iterations, force evaluations = 23 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037521 | 0.037521 | 0.037521 | 0.0 | 80.30 Neigh | 0.0038493 | 0.0038493 | 0.0038493 | 0.0 | 8.24 Comm | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 3.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.003846 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2219 -668.63329 -668.63329 -321.80282 226.31839 -269.82475 -921.90209 -668.63329 0 2232 -668.64026 -668.64026 -126.72486 -141.86786 -9.1859864 -229.12072 -668.64026 0 Loop time of 0.0358129 on 1 procs for 13 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.63329233 -668.640258783 -668.640258783 Force two-norm initial, final = 1.12776 0.355268 Force max component initial, final = 1.00766 0.250501 Final line search alpha, max atom move = 1.11784e-07 2.80019e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027594 | 0.027594 | 0.027594 | 0.0 | 77.05 Neigh | 0.0040898 | 0.0040898 | 0.0040898 | 0.0 | 11.42 Comm | 0.001157 | 0.001157 | 0.001157 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.11 Other | | 0.002933 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2232 -668.74036 -668.74036 -525.69736 -131.07913 -205.98556 -1240.0274 -668.74036 0 2251 -668.75804 -668.75804 142.58877 163.3518 185.39263 79.021891 -668.75804 0 Loop time of 0.0450079 on 1 procs for 19 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 = -668.740360995 -668.758040771 -668.758040771 Force two-norm initial, final = 1.42338 0.375557 Force max component initial, final = 1.35513 0.202499 Final line search alpha, max atom move = 8.45555e-08 1.71224e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029891 | 0.029891 | 0.029891 | 0.0 | 66.41 Neigh | 0.010379 | 0.010379 | 0.010379 | 0.0 | 23.06 Comm | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.07 Other | | 0.003051 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2251 -668.86229 -668.86229 -361.04935 -33.741218 2.7002757 -1052.1071 -668.86229 0 2278 -668.87388 -668.87388 -87.641348 -110.52278 -37.09779 -115.30347 -668.87388 0 Loop time of 0.0584159 on 1 procs for 27 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 = -668.862291284 -668.873884387 -668.873884387 Force two-norm initial, final = 1.17927 0.256836 Force max component initial, final = 1.14919 0.125996 Final line search alpha, max atom move = 1.89384e-07 2.38617e-08 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042318 | 0.042318 | 0.042318 | 0.0 | 72.44 Neigh | 0.0095494 | 0.0095494 | 0.0095494 | 0.0 | 16.35 Comm | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.10 Other | | 0.004534 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2278 -668.96471 -668.96471 -663.35127 -532.54817 -226.10984 -1231.3958 -668.96471 0 2292 -668.97732 -668.97732 -108.2587 -94.100499 -102.25274 -128.42285 -668.97732 0 Loop time of 0.034996 on 1 procs for 14 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.964708854 -668.977324869 -668.977324869 Force two-norm initial, final = 1.54444 0.306942 Force max component initial, final = 1.34477 0.140283 Final line search alpha, max atom move = 1.24103e-07 1.74095e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025108 | 0.025108 | 0.025108 | 0.0 | 71.74 Neigh | 0.0060952 | 0.0060952 | 0.0060952 | 0.0 | 17.42 Comm | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002499 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2292 -669.05739 -669.05739 -715.43846 -692.04785 -271.07053 -1183.197 -669.05739 0 2300 -669.06479 -669.06479 88.396479 199.37803 166.61736 -100.80595 -669.06479 0 Loop time of 0.0287149 on 1 procs for 8 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.057387965 -669.064790286 -669.064790286 Force two-norm initial, final = 1.58179 0.367574 Force max component initial, final = 1.29174 0.217626 Final line search alpha, max atom move = 8.76433e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022719 | 0.022719 | 0.022719 | 0.0 | 79.12 Neigh | 0.002794 | 0.002794 | 0.002794 | 0.0 | 9.73 Comm | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.11 Other | | 0.002318 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2300 -669.1253 -669.1253 -455.91526 -462.96444 45.298528 -950.07987 -669.1253 0 2347 -669.15523 -669.15523 161.65099 141.58141 141.05321 202.31835 -669.15523 0 Loop time of 0.0801389 on 1 procs for 47 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 = -669.125304314 -669.155234153 -669.155234153 Force two-norm initial, final = 1.20568 0.347061 Force max component initial, final = 1.03689 0.220875 Final line search alpha, max atom move = 8.27926e-08 1.82868e-08 Iterations, force evaluations = 47 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055721 | 0.055721 | 0.055721 | 0.0 | 69.53 Neigh | 0.015162 | 0.015162 | 0.015162 | 0.0 | 18.92 Comm | 0.0028753 | 0.0028753 | 0.0028753 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.09 Other | | 0.006305 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2347 -669.1969 -669.1969 -183.16136 -396.56668 158.51291 -311.43031 -669.1969 0 2349 -669.19702 -669.19702 216.58585 74.827985 438.7373 136.19228 -669.19702 0 Loop time of 0.0214119 on 1 procs for 2 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 = -669.196901753 -669.197020724 -669.197020724 Force two-norm initial, final = 0.597623 0.531441 Force max component initial, final = 0.432647 0.478567 Final line search alpha, max atom move = 3.15338e-08 1.5091e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017727 | 0.017727 | 0.017727 | 0.0 | 82.79 Neigh | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 4.85 Comm | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.001955 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2349 -669.2039 -669.2039 126.21813 -208.38416 563.31772 23.720831 -669.2039 0 2350 -669.2039 -669.2039 126.21813 -208.38416 563.31772 23.720831 -669.2039 0 Loop time of 0.0230601 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 = -669.203902638 -669.203902638 -669.203902638 Force two-norm initial, final = 0.677994 0.677994 Force max component initial, final = 0.614482 0.614482 Final line search alpha, max atom move = 1.552e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020117 | 0.020117 | 0.020117 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.002253 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2350 -669.17715 -669.17715 358.43338 -97.276502 814.00525 358.57141 -669.17715 0 2351 -669.17715 -669.17715 358.43338 -97.276502 814.00525 358.57141 -669.17715 0 Loop time of 0.0238061 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 = -669.177151358 -669.177151358 -669.177151358 Force two-norm initial, final = 0.985972 0.985972 Force max component initial, final = 0.887939 0.887939 Final line search alpha, max atom move = 1.07403e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020912 | 0.020912 | 0.020912 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002227 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2351 -669.14972 -669.14972 541.06791 -67.741419 1034.9368 656.00836 -669.14972 0 2354 -669.14992 -669.14992 107.39181 110.7671 117.18519 94.223156 -669.14992 0 Loop time of 0.0228181 on 1 procs for 3 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.149715158 -669.149923493 -669.149923493 Force two-norm initial, final = 1.34819 0.258271 Force max component initial, final = 1.12894 0.127795 Final line search alpha, max atom move = 1.15598e-07 1.47728e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019943 | 0.019943 | 0.019943 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.14 Other | | 0.002199 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2354 -669.103 -669.103 474.58702 344.55327 411.61587 667.5919 -669.103 0 2358 -669.10302 -669.10302 167.48576 55.187232 113.4383 333.83176 -669.10302 0 Loop time of 0.0239098 on 1 procs for 4 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 = -669.102996792 -669.103023224 -669.103023224 Force two-norm initial, final = 0.972941 0.474064 Force max component initial, final = 0.72834 0.364229 Final line search alpha, max atom move = 5.23668e-08 1.90735e-08 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018463 | 0.018463 | 0.018463 | 0.0 | 77.22 Neigh | 0.0028522 | 0.0028522 | 0.0028522 | 0.0 | 11.93 Comm | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.001805 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2358 -669.04656 -669.04656 601.33239 307.33686 443.12552 1053.5348 -669.04656 0 2359 -669.04656 -669.04656 601.33239 307.33686 443.12552 1053.5348 -669.04656 0 Loop time of 0.024611 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 = -669.046559335 -669.046559335 -669.046559335 Force two-norm initial, final = 1.36283 1.36283 Force max component initial, final = 1.14953 1.14953 Final line search alpha, max atom move = 4.14811e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020439 | 0.020439 | 0.020439 | 0.0 | 83.05 Neigh | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 4.53 Comm | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.002277 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2359 -668.98861 -668.98861 1008.9108 444.85906 766.47129 1815.4019 -668.98861 0 2374 -669.00818 -669.00818 505.47529 672.04607 749.43522 94.94458 -669.00818 0 Loop time of 0.048166 on 1 procs for 15 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.98861372 -669.008179391 -669.008179391 Force two-norm initial, final = 2.2853 1.11648 Force max component initial, final = 1.98081 0.818228 Final line search alpha, max atom move = 5.18874e-09 4.24557e-09 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03191 | 0.03191 | 0.03191 | 0.0 | 66.25 Neigh | 0.011018 | 0.011018 | 0.011018 | 0.0 | 22.87 Comm | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003467 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 21 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2374 -668.96254 -668.96254 864.74924 717.96093 1025.6868 850.60004 -668.96254 0 2375 -668.96254 -668.96254 864.74924 717.96093 1025.6868 850.60004 -668.96254 0 Loop time of 0.0212481 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 = -668.962535096 -668.962535096 -668.962535096 Force two-norm initial, final = 1.67622 1.67622 Force max component initial, final = 1.11944 1.11944 Final line search alpha, max atom move = 4.25962e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018036 | 0.018036 | 0.018036 | 0.0 | 84.88 Neigh | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 3.33 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001874 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2375 -668.92409 -668.92409 1166.097 691.71621 1244.5498 1562.025 -668.92409 0 2400 -668.93878 -668.93878 248.31246 189.06959 121.98731 433.88049 -668.93878 0 2402 -668.93879 -668.93879 -22.682516 -92.067729 -146.54988 170.57006 -668.93879 0 Loop time of 0.0712619 on 1 procs for 27 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 = -668.924090538 -668.938789366 -668.938789366 Force two-norm initial, final = 2.34098 0.280113 Force max component initial, final = 1.7048 0.186189 Final line search alpha, max atom move = 9.25596e-08 1.72335e-08 Iterations, force evaluations = 27 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045824 | 0.045824 | 0.045824 | 0.0 | 64.30 Neigh | 0.017442 | 0.017442 | 0.017442 | 0.0 | 24.48 Comm | 0.0026846 | 0.0026846 | 0.0026846 | 0.0 | 3.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.10 Other | | 0.00522 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2402 -668.91576 -668.91576 226.39946 -107.27197 -2.379845 788.8502 -668.91576 0 2403 -668.91576 -668.91576 226.39946 -107.27197 -2.379845 788.8502 -668.91576 0 Loop time of 0.0237479 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 = -668.91575588 -668.91575588 -668.91575588 Force two-norm initial, final = 0.884341 0.884341 Force max component initial, final = 0.861405 0.861405 Final line search alpha, max atom move = 1.10711e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020129 | 0.020129 | 0.020129 | 0.0 | 84.76 Neigh | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 2.83 Comm | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.12 Other | | 0.002228 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2403 -668.90356 -668.90356 423.748 -94.884157 61.347214 1304.7809 -668.90356 0 2419 -668.90893 -668.90893 112.93528 105.20691 107.80255 125.79638 -668.90893 0 Loop time of 0.0489571 on 1 procs for 16 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 = -668.903556859 -668.90893276 -668.90893276 Force two-norm initial, final = 1.44741 0.237592 Force max component initial, final = 1.42479 0.137299 Final line search alpha, max atom move = 1.39585e-07 1.91648e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033229 | 0.033229 | 0.033229 | 0.0 | 67.87 Neigh | 0.010195 | 0.010195 | 0.010195 | 0.0 | 20.83 Comm | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003701 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2419 -668.91 -668.91 247.37889 159.16138 88.99266 493.98264 -668.91 0 2420 -668.91 -668.91 247.37889 159.16138 88.99266 493.98264 -668.91 0 Loop time of 0.0221081 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 = -668.90999672 -668.90999672 -668.90999672 Force two-norm initial, final = 0.587276 0.587276 Force max component initial, final = 0.539516 0.539516 Final line search alpha, max atom move = 3.5353e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018365 | 0.018365 | 0.018365 | 0.0 | 83.07 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 4.78 Comm | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.002018 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2420 -668.92166 -668.92166 314.70674 231.5926 -10.851282 723.37889 -668.92166 0 2439 -668.92477 -668.92477 70.125388 70.895743 70.869942 68.61048 -668.92477 0 Loop time of 0.0409698 on 1 procs for 19 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 = -668.921660002 -668.924770958 -668.924770958 Force two-norm initial, final = 0.83868 0.14548 Force max component initial, final = 0.790056 0.0774388 Final line search alpha, max atom move = 3.73302e-07 2.89081e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034376 | 0.034376 | 0.034376 | 0.0 | 83.91 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 3.87 Comm | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.003791 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2439 -668.94576 -668.94576 48.046064 113.71511 -99.230397 129.65348 -668.94576 0 2440 -668.94576 -668.94576 48.046064 113.71511 -99.230397 129.65348 -668.94576 0 Loop time of 0.022898 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 = -668.945759665 -668.945759665 -668.945759665 Force two-norm initial, final = 0.226607 0.226607 Force max component initial, final = 0.141624 0.141624 Final line search alpha, max atom move = 1.34677e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01895 | 0.01895 | 0.01895 | 0.0 | 82.76 Neigh | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 4.76 Comm | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.12 Other | | 0.002078 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2440 -668.9731 -668.9731 -77.587442 59.203092 -325.77017 33.804753 -668.9731 0 2443 -668.97316 -668.97316 140.89207 194.87834 57.250386 170.54747 -668.97316 0 Loop time of 0.025753 on 1 procs for 3 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.973099513 -668.973162733 -668.973162733 Force two-norm initial, final = 0.385326 0.316273 Force max component initial, final = 0.355847 0.212846 Final line search alpha, max atom move = 8.96118e-08 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020859 | 0.020859 | 0.020859 | 0.0 | 81.00 Neigh | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 7.07 Comm | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002229 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2443 -669.00382 -669.00382 -98.229033 -22.528139 -200.30513 -71.853828 -669.00382 0 2453 -669.00588 -669.00588 9.4947638 5.1716444 19.659735 3.6529118 -669.00588 0 Loop time of 0.030057 on 1 procs for 10 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 = -669.003823122 -669.005875105 -669.005875105 Force two-norm initial, final = 0.332061 0.0760261 Force max component initial, final = 0.218782 0.0214735 Final line search alpha, max atom move = 1.77647e-06 3.8147e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026342 | 0.026342 | 0.026342 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002844 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2453 -669.03867 -669.03867 -310.66855 -354.58464 -241.16111 -336.25989 -669.03867 0 2468 -669.03999 -669.03999 -83.030789 -74.078949 -145.23569 -29.777725 -669.03999 0 Loop time of 0.0426211 on 1 procs for 15 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 = -669.038667924 -669.039993633 -669.039993633 Force two-norm initial, final = 0.612888 0.184898 Force max component initial, final = 0.387266 0.158594 Final line search alpha, max atom move = 3.71207e-07 5.88712e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03057 | 0.03057 | 0.03057 | 0.0 | 71.72 Neigh | 0.0071566 | 0.0071566 | 0.0071566 | 0.0 | 16.79 Comm | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.003373 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2468 -669.06964 -669.06964 -386.9533 -432.32519 -367.20352 -361.33119 -669.06964 0 2485 -669.07073 -669.07073 195.27344 86.926682 374.56601 124.32762 -669.07073 0 Loop time of 0.048564 on 1 procs for 17 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 = -669.069636038 -669.070730103 -669.070730103 Force two-norm initial, final = 0.750542 0.442315 Force max component initial, final = 0.472123 0.40903 Final line search alpha, max atom move = 5.36487e-08 2.19439e-08 Iterations, force evaluations = 17 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036906 | 0.036906 | 0.036906 | 0.0 | 75.99 Neigh | 0.0059085 | 0.0059085 | 0.0059085 | 0.0 | 12.17 Comm | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.11 Other | | 0.004084 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485 -669.09033 -669.09033 36.43693 -46.994327 228.8184 -72.513284 -669.09033 0 2489 -669.0904 -669.0904 91.556075 95.855291 84.980094 93.832839 -669.0904 0 Loop time of 0.0223582 on 1 procs for 4 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.09033249 -669.090401907 -669.090401907 Force two-norm initial, final = 0.282223 0.195237 Force max component initial, final = 0.249825 0.104661 Final line search alpha, max atom move = 2.88208e-07 3.01641e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017757 | 0.017757 | 0.017757 | 0.0 | 79.42 Neigh | 0.0019882 | 0.0019882 | 0.0019882 | 0.0 | 8.89 Comm | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.14 Other | | 0.001878 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2489 -669.09131 -669.09131 149.11017 289.64249 35.158354 122.52966 -669.09131 0 2490 -669.09131 -669.09131 149.11017 289.64249 35.158354 122.52966 -669.09131 0 Loop time of 0.0170288 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 = -669.091306448 -669.091306448 -669.091306448 Force two-norm initial, final = 0.354328 0.354328 Force max component initial, final = 0.316226 0.316226 Final line search alpha, max atom move = 6.03159e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015028 | 0.015028 | 0.015028 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001518 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2490 -669.06815 -669.06815 399.21069 746.24241 69.800103 381.58955 -669.06815 0 2491 -669.06815 -669.06815 399.21069 746.24241 69.800103 381.58955 -669.06815 0 Loop time of 0.019799 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 = -669.068153715 -669.068153715 -669.068153715 Force two-norm initial, final = 0.91902 0.91902 Force max component initial, final = 0.814734 0.814734 Final line search alpha, max atom move = 1.17053e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017437 | 0.017437 | 0.017437 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.18 Other | | 0.001788 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2491 -669.01885 -669.01885 762.86642 1299.2344 159.80554 829.5593 -669.01885 0 2500 -669.02068 -669.02068 -20.638669 -48.884837 -32.27597 19.244799 -669.02068 0 2503 -669.02069 -669.02069 27.150964 53.769397 28.310034 -0.62654082 -669.02069 0 Loop time of 0.039149 on 1 procs for 12 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.018854236 -669.020688137 -669.020688137 Force two-norm initial, final = 1.70415 0.0833348 Force max component initial, final = 1.41848 0.058694 Final line search alpha, max atom move = 1.29986e-06 7.62939e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02892 | 0.02892 | 0.02892 | 0.0 | 73.87 Neigh | 0.005945 | 0.005945 | 0.005945 | 0.0 | 15.19 Comm | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 3.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002969 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2503 -668.94941 -668.94941 418.29384 542.49031 144.04164 568.34956 -668.94941 0 2513 -668.94941 -668.94941 404.45125 527.97104 131.67885 553.70385 -668.94941 0 Loop time of 0.0500171 on 1 procs for 10 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 = -668.949407122 -668.949410113 -668.949410113 Force two-norm initial, final = 0.907676 0.884129 Force max component initial, final = 0.620693 0.6047 Final line search alpha, max atom move = 1.5771e-08 9.53674e-09 Iterations, force evaluations = 10 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034536 | 0.034536 | 0.034536 | 0.0 | 69.05 Neigh | 0.0099359 | 0.0099359 | 0.0099359 | 0.0 | 19.86 Comm | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003673 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2513 -668.85512 -668.85512 766.39085 849.11594 243.26081 1206.7958 -668.85512 0 2534 -668.86795 -668.86795 35.63702 10.944248 55.440205 40.526606 -668.86795 0 Loop time of 0.05142 on 1 procs for 21 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 = -668.855118523 -668.867945036 -668.867945036 Force two-norm initial, final = 1.71269 0.119323 Force max component initial, final = 1.31794 0.060579 Final line search alpha, max atom move = 4.75569e-07 2.88095e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036546 | 0.036546 | 0.036546 | 0.0 | 71.07 Neigh | 0.0092444 | 0.0092444 | 0.0092444 | 0.0 | 17.98 Comm | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003866 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 17 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2534 -668.76637 -668.76637 337.57587 125.80339 173.70521 713.21899 -668.76637 0 2535 -668.76637 -668.76637 337.57587 125.80339 173.70521 713.21899 -668.76637 0 Loop time of 0.0244479 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 = -668.766372026 -668.766372026 -668.766372026 Force two-norm initial, final = 0.852331 0.852331 Force max component initial, final = 0.7792 0.7792 Final line search alpha, max atom move = 1.22392e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020334 | 0.020334 | 0.020334 | 0.0 | 83.17 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 4.45 Comm | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.002271 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2535 -668.64721 -668.64721 578.80396 35.282575 281.38937 1419.7399 -668.64721 0 2558 -668.66256 -668.66256 269.07506 342.73649 122.52819 341.96052 -668.66256 0 Loop time of 0.053051 on 1 procs for 23 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.647205856 -668.662555712 -668.662555712 Force two-norm initial, final = 1.67165 0.558956 Force max component initial, final = 1.55108 0.374688 Final line search alpha, max atom move = 2.54525e-08 9.53674e-09 Iterations, force evaluations = 23 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03546 | 0.03546 | 0.03546 | 0.0 | 66.84 Neigh | 0.01179 | 0.01179 | 0.01179 | 0.0 | 22.22 Comm | 0.0020006 | 0.0020006 | 0.0020006 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003751 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2558 -668.54377 -668.54377 454.11834 100.59309 239.20992 1022.552 -668.54377 0 2576 -668.549 -668.549 108.97357 103.96138 117.09714 105.86218 -668.549 0 Loop time of 0.0495319 on 1 procs for 18 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 = -668.543773419 -668.548995036 -668.548995036 Force two-norm initial, final = 1.18272 0.235751 Force max component initial, final = 1.11743 0.127993 Final line search alpha, max atom move = 1.7216e-07 2.20353e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031604 | 0.031604 | 0.031604 | 0.0 | 63.81 Neigh | 0.012607 | 0.012607 | 0.012607 | 0.0 | 25.45 Comm | 0.0018926 | 0.0018926 | 0.0018926 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003384 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2576 -668.42613 -668.42613 285.40804 -188.47742 236.39003 808.31152 -668.42613 0 2585 -668.43151 -668.43151 275.72476 204.61875 328.39915 294.15638 -668.43151 0 Loop time of 0.0391338 on 1 procs for 9 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.426131317 -668.431509185 -668.431509185 Force two-norm initial, final = 1.01423 0.558022 Force max component initial, final = 0.883491 0.358965 Final line search alpha, max atom move = 2.3249e-08 8.34557e-09 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027165 | 0.027165 | 0.027165 | 0.0 | 69.41 Neigh | 0.0075526 | 0.0075526 | 0.0075526 | 0.0 | 19.30 Comm | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.003021 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2585 -668.31433 -668.31433 503.99329 29.435048 453.75174 1028.7931 -668.31433 0 2600 -668.32274 -668.32274 52.925019 29.634245 138.05678 -8.9159709 -668.32274 0 2634 -668.32957 -668.32957 31.067877 17.928525 24.958928 50.316178 -668.32957 0 Loop time of 0.0862732 on 1 procs for 49 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 = -668.314334602 -668.329572252 -668.329572252 Force two-norm initial, final = 1.26448 0.0840074 Force max component initial, final = 1.12459 0.0549945 Final line search alpha, max atom move = 1.40562e-06 7.73014e-08 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057149 | 0.057149 | 0.057149 | 0.0 | 66.24 Neigh | 0.019707 | 0.019707 | 0.019707 | 0.0 | 22.84 Comm | 0.0032239 | 0.0032239 | 0.0032239 | 0.0 | 3.74 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.08 Other | | 0.006112 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2634 -668.22977 -668.22977 373.947 91.742888 153.86295 876.23517 -668.22977 0 2645 -668.23367 -668.23367 -49.204417 -88.409987 -76.676354 17.47309 -668.23367 0 Loop time of 0.0503099 on 1 procs for 11 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 = -668.229773998 -668.233670602 -668.233670602 Force two-norm initial, final = 1.0285 0.202842 Force max component initial, final = 0.958172 0.0967095 Final line search alpha, max atom move = 2.11472e-07 2.04514e-08 Iterations, force evaluations = 11 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03303 | 0.03303 | 0.03303 | 0.0 | 65.65 Neigh | 0.011765 | 0.011765 | 0.011765 | 0.0 | 23.39 Comm | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003767 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2645 -668.15542 -668.15542 366.55678 180.09537 58.404292 861.17068 -668.15542 0 2664 -668.1642 -668.1642 112.7086 97.422737 99.608969 141.09408 -668.1642 0 Loop time of 0.055047 on 1 procs for 19 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 = -668.15541939 -668.164198871 -668.164198871 Force two-norm initial, final = 1.00322 0.242048 Force max component initial, final = 0.941951 0.154301 Final line search alpha, max atom move = 1.14078e-07 1.76023e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03611 | 0.03611 | 0.03611 | 0.0 | 65.60 Neigh | 0.01243 | 0.01243 | 0.01243 | 0.0 | 22.58 Comm | 0.0019665 | 0.0019665 | 0.0019665 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.004493 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2664 -668.11111 -668.11111 531.81064 425.99257 228.415 941.02435 -668.11111 0 2700 -668.12225 -668.12225 57.303534 106.4641 284.44762 -219.00112 -668.12225 0 2712 -668.12315 -668.12315 66.412307 40.349582 63.388751 95.498589 -668.12315 0 Loop time of 0.106049 on 1 procs for 48 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 = -668.11111379 -668.123148248 -668.123148248 Force two-norm initial, final = 1.18474 0.154291 Force max component initial, final = 1.02958 0.104475 Final line search alpha, max atom move = 3.65129e-07 3.8147e-08 Iterations, force evaluations = 48 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069804 | 0.069804 | 0.069804 | 0.0 | 65.82 Neigh | 0.024712 | 0.024712 | 0.024712 | 0.0 | 23.30 Comm | 0.0038142 | 0.0038142 | 0.0038142 | 0.0 | 3.60 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.08 Other | | 0.007623 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 49 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2712 -668.09321 -668.09321 426.07287 337.21496 172.58941 768.41424 -668.09321 0 2762 -668.10101 -668.10101 163.34678 125.43518 74.466578 290.13859 -668.10101 0 Loop time of 0.085541 on 1 procs for 50 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 = -668.093205246 -668.101014301 -668.101014301 Force two-norm initial, final = 0.961657 0.376458 Force max component initial, final = 0.841038 0.317542 Final line search alpha, max atom move = 6.0066e-08 1.90735e-08 Iterations, force evaluations = 50 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060977 | 0.060977 | 0.060977 | 0.0 | 71.28 Neigh | 0.015123 | 0.015123 | 0.015123 | 0.0 | 17.68 Comm | 0.0028834 | 0.0028834 | 0.0028834 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.10 Other | | 0.006474 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2762 -668.08664 -668.08664 423.51608 350.54198 148.64023 771.36604 -668.08664 0 2800 -668.09352 -668.09352 109.14883 106.97351 32.129547 188.34343 -668.09352 0 2805 -668.09384 -668.09384 271.59039 325.74926 191.61705 297.40485 -668.09384 0 Loop time of 0.089649 on 1 procs for 43 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 = -668.086636246 -668.093844261 -668.093844261 Force two-norm initial, final = 0.968557 0.529431 Force max component initial, final = 0.844477 0.356707 Final line search alpha, max atom move = 2.67355e-08 9.53674e-09 Iterations, force evaluations = 43 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0574 | 0.0574 | 0.0574 | 0.0 | 64.03 Neigh | 0.02221 | 0.02221 | 0.02221 | 0.0 | 24.77 Comm | 0.0035465 | 0.0035465 | 0.0035465 | 0.0 | 3.96 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.08 Other | | 0.0064 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2805 -668.08951 -668.08951 402.09604 450.41681 219.66082 536.21047 -668.08951 0 2806 -668.08951 -668.08951 402.09604 450.41681 219.66082 536.21047 -668.08951 0 Loop time of 0.022162 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 = -668.089509589 -668.089509589 -668.089509589 Force two-norm initial, final = 0.808624 0.808624 Force max component initial, final = 0.587146 0.587146 Final line search alpha, max atom move = 1.62425e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018726 | 0.018726 | 0.018726 | 0.0 | 84.49 Neigh | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 3.20 Comm | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.002057 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2806 -668.08992 -668.08992 398.34778 465.53857 201.56214 527.94264 -668.08992 0 2808 -668.08993 -668.08993 378.51857 444.97074 183.17298 507.412 -668.08993 0 Loop time of 0.026938 on 1 procs for 2 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.089921833 -668.089925285 -668.089925285 Force two-norm initial, final = 0.806507 0.770744 Force max component initial, final = 0.578093 0.555615 Final line search alpha, max atom move = 1.71643e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021383 | 0.021383 | 0.021383 | 0.0 | 79.38 Neigh | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 8.10 Comm | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.13 Other | | 0.00246 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2808 -668.09495 -668.09495 240.13096 348.97308 119.17466 252.24513 -668.09495 0 2809 -668.09495 -668.09495 240.13096 348.97308 119.17466 252.24513 -668.09495 0 Loop time of 0.016551 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 = -668.094949191 -668.094949191 -668.094949191 Force two-norm initial, final = 0.492313 0.492313 Force max component initial, final = 0.382126 0.382126 Final line search alpha, max atom move = 4.99142e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01468 | 0.01468 | 0.01468 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001404 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2809 -668.10583 -668.10583 -11.192422 164.30776 17.013301 -214.89832 -668.10583 0 2815 -668.10686 -668.10686 129.6279 168.33686 95.636834 124.91 -668.10686 0 Loop time of 0.0285139 on 1 procs for 6 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 = -668.105830233 -668.106855047 -668.106855047 Force two-norm initial, final = 0.329671 0.261546 Force max component initial, final = 0.235314 0.184298 Final line search alpha, max atom move = 1.04761e-07 1.93073e-08 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0239 | 0.0239 | 0.0239 | 0.0 | 83.82 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 3.83 Comm | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002628 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2815 -668.12793 -668.12793 -214.28075 -85.374619 -36.879822 -520.5878 -668.12793 0 2826 -668.13053 -668.13053 139.35132 200.27346 162.48695 55.293546 -668.13053 0 Loop time of 0.0377851 on 1 procs for 11 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.127930642 -668.130532933 -668.130532933 Force two-norm initial, final = 0.613503 0.305484 Force max component initial, final = 0.569984 0.219232 Final line search alpha, max atom move = 7.66509e-08 1.68043e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025455 | 0.025455 | 0.025455 | 0.0 | 67.37 Neigh | 0.0082045 | 0.0082045 | 0.0082045 | 0.0 | 21.71 Comm | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002691 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 20 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2826 -668.16734 -668.16734 -276.4821 -101.01755 8.6787882 -737.10753 -668.16734 0 2838 -668.17198 -668.17198 203.92012 232.56121 202.94472 176.25442 -668.17198 0 Loop time of 0.040729 on 1 procs for 12 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 = -668.167339364 -668.171979766 -668.171979766 Force two-norm initial, final = 0.851704 0.412821 Force max component initial, final = 0.806867 0.254486 Final line search alpha, max atom move = 4.53231e-08 1.15341e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026615 | 0.026615 | 0.026615 | 0.0 | 65.35 Neigh | 0.0097156 | 0.0097156 | 0.0097156 | 0.0 | 23.85 Comm | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.00284 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2838 -668.22938 -668.22938 -242.63655 -52.299654 40.396666 -716.00666 -668.22938 0 2852 -668.23698 -668.23698 146.96764 109.70932 85.552454 245.64115 -668.23698 0 Loop time of 0.0432761 on 1 procs for 14 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 = -668.229375802 -668.236983863 -668.236983863 Force two-norm initial, final = 0.835883 0.366707 Force max component initial, final = 0.783516 0.268859 Final line search alpha, max atom move = 7.09423e-08 1.90735e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030299 | 0.030299 | 0.030299 | 0.0 | 70.01 Neigh | 0.0082335 | 0.0082335 | 0.0082335 | 0.0 | 19.03 Comm | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.003133 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2852 -668.31818 -668.31818 -262.76836 -22.805234 -76.551567 -688.94827 -668.31818 0 2862 -668.32593 -668.32593 146.61389 141.82001 59.702514 238.31914 -668.32593 0 Loop time of 0.0357311 on 1 procs for 10 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 = -668.318176237 -668.325926346 -668.325926346 Force two-norm initial, final = 0.798358 0.362695 Force max component initial, final = 0.75363 0.260748 Final line search alpha, max atom move = 8.34794e-08 2.17671e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02619 | 0.02619 | 0.02619 | 0.0 | 73.30 Neigh | 0.0055459 | 0.0055459 | 0.0055459 | 0.0 | 15.52 Comm | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002779 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2862 -668.42337 -668.42337 -183.16425 233.10956 -100.52372 -682.07859 -668.42337 0 2899 -668.43881 -668.43881 244.83769 327.97933 128.92103 277.61269 -668.43881 0 Loop time of 0.06759 on 1 procs for 37 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 = -668.423372454 -668.438810632 -668.438810632 Force two-norm initial, final = 0.832595 0.494696 Force max component initial, final = 0.745859 0.358411 Final line search alpha, max atom move = 3.99125e-08 1.43051e-08 Iterations, force evaluations = 37 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044077 | 0.044077 | 0.044077 | 0.0 | 65.21 Neigh | 0.016363 | 0.016363 | 0.016363 | 0.0 | 24.21 Comm | 0.0025361 | 0.0025361 | 0.0025361 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.08 Other | | 0.004557 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2899 -668.54579 -668.54579 -44.738295 545.0015 -28.211181 -651.00521 -668.54579 0 2900 -668.54624 -668.54624 197.74883 190.08672 168.02662 235.13316 -668.54624 0 2902 -668.54625 -668.54625 141.83539 127.98387 112.74135 184.78095 -668.54625 0 Loop time of 0.02477 on 1 procs for 3 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.545790652 -668.546249113 -668.546249113 Force two-norm initial, final = 0.979996 0.416587 Force max component initial, final = 0.711594 0.202057 Final line search alpha, max atom move = 4.71982e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019906 | 0.019906 | 0.019906 | 0.0 | 80.36 Neigh | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 7.68 Comm | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 3.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.00211 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2902 -668.64372 -668.64372 -161.93889 280.05045 -46.652354 -719.21477 -668.64372 0 2919 -668.66302 -668.66302 20.557157 -13.214095 -40.386601 115.27217 -668.66302 0 Loop time of 0.050241 on 1 procs for 17 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.643717552 -668.663019648 -668.663019648 Force two-norm initial, final = 1.02388 0.239792 Force max component initial, final = 0.786091 0.126037 Final line search alpha, max atom move = 1.51332e-07 1.90735e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034732 | 0.034732 | 0.034732 | 0.0 | 69.13 Neigh | 0.009876 | 0.009876 | 0.009876 | 0.0 | 19.66 Comm | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.10 Other | | 0.003807 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 19 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2919 -668.76367 -668.76367 -358.861 -11.274047 -182.57217 -882.73677 -668.76367 0 2965 -668.7813 -668.7813 122.66827 130.09238 95.057784 142.85465 -668.7813 0 Loop time of 0.088526 on 1 procs for 46 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 = -668.763670926 -668.781297984 -668.781297984 Force two-norm initial, final = 1.06049 0.285334 Force max component initial, final = 0.964529 0.156136 Final line search alpha, max atom move = 1.42699e-07 2.22805e-08 Iterations, force evaluations = 46 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061486 | 0.061486 | 0.061486 | 0.0 | 69.45 Neigh | 0.016934 | 0.016934 | 0.016934 | 0.0 | 19.13 Comm | 0.0032101 | 0.0032101 | 0.0032101 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.09 Other | | 0.00682 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2965 -668.87771 -668.87771 -348.18815 -81.974395 -43.259403 -919.33066 -668.87771 0 2981 -668.88809 -668.88809 99.603841 85.498215 257.88596 -44.572656 -668.88809 0 Loop time of 0.046952 on 1 procs for 16 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.877708542 -668.888085838 -668.888085838 Force two-norm initial, final = 1.08607 0.341609 Force max component initial, final = 1.00417 0.281607 Final line search alpha, max atom move = 6.77309e-08 1.90735e-08 Iterations, force evaluations = 16 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032387 | 0.032387 | 0.032387 | 0.0 | 68.98 Neigh | 0.0093637 | 0.0093637 | 0.0093637 | 0.0 | 19.94 Comm | 0.0016875 | 0.0016875 | 0.0016875 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003471 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 19 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2981 -668.97947 -668.97947 -446.41967 -337.16554 130.10453 -1132.198 -668.97947 0 2993 -668.98408 -668.98408 515.91347 219.35901 879.29834 449.08305 -668.98408 0 Loop time of 0.037169 on 1 procs for 12 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 = -668.979471837 -668.984079415 -668.984079415 Force two-norm initial, final = 1.32397 1.11564 Force max component initial, final = 1.2363 0.95977 Final line search alpha, max atom move = 5.41136e-09 5.19366e-09 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0295 | 0.0295 | 0.0295 | 0.0 | 79.37 Neigh | 0.0031855 | 0.0031855 | 0.0031855 | 0.0 | 8.57 Comm | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.003289 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2993 -669.05811 -669.05811 -38.923038 -358.31342 765.42726 -523.88296 -669.05811 0 2996 -669.05876 -669.05876 154.83984 137.54624 92.161221 234.81205 -669.05876 0 Loop time of 0.0273738 on 1 procs for 3 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 = -669.058110743 -669.058758056 -669.058758056 Force two-norm initial, final = 1.13037 0.445026 Force max component initial, final = 0.835473 0.256384 Final line search alpha, max atom move = 3.71971e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022878 | 0.022878 | 0.022878 | 0.0 | 83.58 Neigh | 0.001097 | 0.001097 | 0.001097 | 0.0 | 4.01 Comm | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.14 Other | | 0.002566 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2996 -669.10754 -669.10754 -329.40232 -477.70994 8.9609084 -519.45793 -669.10754 0 3000 -669.11037 -669.11037 -2482.8536 -1499.1383 -4067.069 -1882.3535 -669.11037 0 3043 -669.14895 -669.14895 134.89461 507.42516 115.14791 -217.88923 -669.14895 0 Loop time of 0.073025 on 1 procs for 47 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 = -669.107537089 -669.148951767 -669.148951767 Force two-norm initial, final = 0.91619 0.630851 Force max component initial, final = 0.566951 0.553783 Final line search alpha, max atom move = 1.82188e-08 1.00893e-08 Iterations, force evaluations = 47 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057284 | 0.057284 | 0.057284 | 0.0 | 78.44 Neigh | 0.0070386 | 0.0070386 | 0.0070386 | 0.0 | 9.64 Comm | 0.0023527 | 0.0023527 | 0.0023527 | 0.0 | 3.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.10 Other | | 0.006258 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3043 -669.18172 -669.18172 -154.55283 21.441185 162.9822 -648.08188 -669.18172 0 3045 -669.18188 -669.18188 325.81296 401.04838 470.12896 106.26153 -669.18188 0 Loop time of 0.021446 on 1 procs for 2 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 = -669.181724955 -669.181876772 -669.181876772 Force two-norm initial, final = 0.744834 0.700374 Force max component initial, final = 0.707091 0.512815 Final line search alpha, max atom move = 1.45257e-08 7.44898e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018151 | 0.018151 | 0.018151 | 0.0 | 84.63 Neigh | 0.000664 | 0.000664 | 0.000664 | 0.0 | 3.10 Comm | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001953 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3045 -669.18137 -669.18137 269.68751 150.78054 601.4893 56.792686 -669.18137 0 3046 -669.18137 -669.18137 269.68751 150.78054 601.4893 56.792686 -669.18137 0 Loop time of 0.019253 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.181372357 -669.181372357 -669.181372357 Force two-norm initial, final = 0.696813 0.696813 Force max component initial, final = 0.656142 0.656142 Final line search alpha, max atom move = 1.45346e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016927 | 0.016927 | 0.016927 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001776 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3046 -669.14601 -669.14601 558.69572 293.31506 889.14395 493.62816 -669.14601 0 3047 -669.14601 -669.14601 558.69572 293.31506 889.14395 493.62816 -669.14601 0 Loop time of 0.022718 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 = -669.146009129 -669.146009129 -669.146009129 Force two-norm initial, final = 1.16292 1.16292 Force max component initial, final = 0.969934 0.969934 Final line search alpha, max atom move = 4.91618e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019868 | 0.019868 | 0.019868 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.002191 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3047 -669.11205 -669.11205 747.6371 315.44763 1092.6266 834.83703 -669.11205 0 3048 -669.11205 -669.11205 747.6371 315.44763 1092.6266 834.83703 -669.11205 0 Loop time of 0.0229361 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 = -669.112052693 -669.112052693 -669.112052693 Force two-norm initial, final = 1.55131 1.55131 Force max component initial, final = 1.19191 1.19191 Final line search alpha, max atom move = 4.00063e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019245 | 0.019245 | 0.019245 | 0.0 | 83.91 Neigh | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 3.73 Comm | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.13 Other | | 0.002096 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3048 -669.06081 -669.06081 1095.5453 512.35701 1349.5189 1424.76 -669.06081 0 3050 -669.06086 -669.06086 290.67029 -223.9873 514.57712 581.42105 -669.06086 0 Loop time of 0.029155 on 1 procs for 2 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.060813373 -669.06086378 -669.06086378 Force two-norm initial, final = 2.23719 0.941987 Force max component initial, final = 1.55422 0.634354 Final line search alpha, max atom move = 7.51689e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02334 | 0.02334 | 0.02334 | 0.0 | 80.05 Neigh | 0.0021703 | 0.0021703 | 0.0021703 | 0.0 | 7.44 Comm | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.10 Other | | 0.002713 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3050 -669.00195 -669.00195 696.19506 -12.590878 799.73076 1301.4453 -669.00195 0 3051 -669.00195 -669.00195 696.19506 -12.590878 799.73076 1301.4453 -669.00195 0 Loop time of 0.024642 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 = -669.001953576 -669.001953576 -669.001953576 Force two-norm initial, final = 1.74108 1.74108 Force max component initial, final = 1.42011 1.42011 Final line search alpha, max atom move = 3.35776e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020536 | 0.020536 | 0.020536 | 0.0 | 83.34 Neigh | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 4.44 Comm | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.12 Other | | 0.00223 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3051 -668.94283 -668.94283 1077.46 97.015983 1082.6367 2052.7273 -668.94283 0 3067 -668.96112 -668.96112 395.32722 493.87208 463.80554 228.30405 -668.96112 0 Loop time of 0.0490329 on 1 procs for 16 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 = -668.942831258 -668.961124834 -668.961124834 Force two-norm initial, final = 2.62186 0.83804 Force max component initial, final = 2.23989 0.539367 Final line search alpha, max atom move = 1.42935e-08 7.70945e-09 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031763 | 0.031763 | 0.031763 | 0.0 | 64.78 Neigh | 0.011992 | 0.011992 | 0.011992 | 0.0 | 24.46 Comm | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.08 Other | | 0.003381 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3067 -668.91606 -668.91606 729.58769 528.91775 702.78447 957.06086 -668.91606 0 3069 -668.91607 -668.91607 395.19823 208.15269 369.08521 608.3568 -668.91607 0 Loop time of 0.027071 on 1 procs for 2 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.916063623 -668.916073813 -668.916073813 Force two-norm initial, final = 1.45407 0.869572 Force max component initial, final = 1.04469 0.664101 Final line search alpha, max atom move = 1.43604e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021706 | 0.021706 | 0.021706 | 0.0 | 80.18 Neigh | 0.0021582 | 0.0021582 | 0.0021582 | 0.0 | 7.97 Comm | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.12 Other | | 0.002352 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3069 -668.87837 -668.87837 674.52946 175.7907 558.55597 1289.2417 -668.87837 0 3091 -668.8962 -668.8962 -130.73354 39.015611 -305.84912 -125.36712 -668.8962 0 Loop time of 0.0505891 on 1 procs for 22 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.878368044 -668.896203276 -668.896203276 Force two-norm initial, final = 1.59218 0.381492 Force max component initial, final = 1.40745 0.333996 Final line search alpha, max atom move = 7.28583e-08 2.43343e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034363 | 0.034363 | 0.034363 | 0.0 | 67.93 Neigh | 0.010653 | 0.010653 | 0.010653 | 0.0 | 21.06 Comm | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.003709 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3091 -668.8739 -668.8739 103.85614 23.37227 -179.40464 467.6008 -668.8739 0 3100 -668.87792 -668.87792 81.440019 188.59255 71.040824 -15.31332 -668.87792 0 Loop time of 0.0353451 on 1 procs for 9 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.873899963 -668.877918 -668.877918 Force two-norm initial, final = 0.572213 0.281095 Force max component initial, final = 0.51067 0.205991 Final line search alpha, max atom move = 1.04469e-07 2.15196e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024944 | 0.024944 | 0.024944 | 0.0 | 70.57 Neigh | 0.006427 | 0.006427 | 0.006427 | 0.0 | 18.18 Comm | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002688 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3100 -668.86909 -668.86909 263.01717 209.11253 126.08617 453.85281 -668.86909 0 3101 -668.86909 -668.86909 263.01717 209.11253 126.08617 453.85281 -668.86909 0 Loop time of 0.0195789 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.869091705 -668.869091705 -668.869091705 Force two-norm initial, final = 0.583794 0.583794 Force max component initial, final = 0.495702 0.495702 Final line search alpha, max atom move = 1.92389e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016514 | 0.016514 | 0.016514 | 0.0 | 84.35 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 4.10 Comm | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001647 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3101 -668.87107 -668.87107 388.94517 262.91855 104.01928 799.89768 -668.87107 0 3110 -668.87278 -668.87278 232.92515 230.0588 214.41911 254.29754 -668.87278 0 Loop time of 0.031162 on 1 procs for 9 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.871067272 -668.872779998 -668.872779998 Force two-norm initial, final = 0.941016 0.467082 Force max component initial, final = 0.873656 0.277679 Final line search alpha, max atom move = 4.18519e-08 1.16214e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021978 | 0.021978 | 0.021978 | 0.0 | 70.53 Neigh | 0.0057881 | 0.0057881 | 0.0057881 | 0.0 | 18.57 Comm | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.11 Other | | 0.00226 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3110 -668.88581 -668.88581 295.9552 305.49706 122.07868 460.28987 -668.88581 0 3111 -668.88581 -668.88581 295.9552 305.49706 122.07868 460.28987 -668.88581 0 Loop time of 0.0226059 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 = -668.885807131 -668.885807131 -668.885807131 Force two-norm initial, final = 0.634111 0.634111 Force max component initial, final = 0.502759 0.502759 Final line search alpha, max atom move = 1.89688e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019169 | 0.019169 | 0.019169 | 0.0 | 84.80 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.15 Comm | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.12 Other | | 0.002051 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3111 -668.90815 -668.90815 283.19734 357.49029 -29.746512 521.84823 -668.90815 0 3114 -668.90816 -668.90816 40.92419 103.15746 -214.51985 234.13496 -668.90816 0 Loop time of 0.022999 on 1 procs for 3 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.908147404 -668.908162244 -668.908162244 Force two-norm initial, final = 0.702075 0.384132 Force max component initial, final = 0.569997 0.255744 Final line search alpha, max atom move = 7.45804e-08 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017664 | 0.017664 | 0.017664 | 0.0 | 76.81 Neigh | 0.0028796 | 0.0028796 | 0.0028796 | 0.0 | 12.52 Comm | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.12 Other | | 0.001672 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3114 -668.93759 -668.93759 -71.297051 60.13396 -413.07352 139.04841 -668.93759 0 3116 -668.93764 -668.93764 229.54381 285.54347 119.92927 283.15868 -668.93764 0 Loop time of 0.0218279 on 1 procs for 2 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.937594304 -668.93764249 -668.93764249 Force two-norm initial, final = 0.495486 0.473782 Force max component initial, final = 0.451226 0.311874 Final line search alpha, max atom move = 4.39452e-08 1.37054e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018474 | 0.018474 | 0.018474 | 0.0 | 84.63 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 3.33 Comm | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001949 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3116 -668.9713 -668.9713 12.119191 92.269678 -98.246255 42.334152 -668.9713 0 3125 -668.9726 -668.9726 104.77475 37.695513 175.98837 100.64035 -668.9726 0 Loop time of 0.0334411 on 1 procs for 9 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.971297333 -668.972602924 -668.972602924 Force two-norm initial, final = 0.244736 0.247 Force max component initial, final = 0.107309 0.192239 Final line search alpha, max atom move = 1.98435e-07 3.8147e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029146 | 0.029146 | 0.029146 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.003237 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3125 -669.0086 -669.0086 -182.6583 -278.21283 -35.261871 -234.5002 -669.0086 0 3132 -669.00955 -669.00955 495.33481 619.22466 391.90273 474.87704 -669.00955 0 Loop time of 0.0283711 on 1 procs for 7 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 = -669.008595996 -669.009552437 -669.009552437 Force two-norm initial, final = 0.42041 0.955613 Force max component initial, final = 0.303861 0.676314 Final line search alpha, max atom move = 8.31338e-09 5.62246e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02386 | 0.02386 | 0.02386 | 0.0 | 84.10 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 3.94 Comm | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002535 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3132 -669.04265 -669.04265 229.17667 321.72517 217.64983 148.15502 -669.04265 0 3133 -669.04265 -669.04265 229.17667 321.72517 217.64983 148.15502 -669.04265 0 Loop time of 0.0191202 on 1 procs for 1 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.042652563 -669.042652563 -669.042652563 Force two-norm initial, final = 0.47719 0.47719 Force max component initial, final = 0.351295 0.351295 Final line search alpha, max atom move = 5.42948e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016763 | 0.016763 | 0.016763 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001791 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3133 -669.06546 -669.06546 85.323838 214.55683 100.08021 -58.665527 -669.06546 0 3143 -669.0675 -669.0675 69.565879 77.97468 54.285941 76.437017 -669.0675 0 Loop time of 0.0406621 on 1 procs for 10 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 = -669.065456421 -669.067497117 -669.067497117 Force two-norm initial, final = 0.344778 0.157138 Force max component initial, final = 0.234277 0.085133 Final line search alpha, max atom move = 2.45855e-07 2.09304e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030716 | 0.030716 | 0.030716 | 0.0 | 75.54 Neigh | 0.0051825 | 0.0051825 | 0.0051825 | 0.0 | 12.75 Comm | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.003422 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3143 -669.07337 -669.07337 105.48287 266.84733 -11.400856 61.002145 -669.07337 0 3144 -669.07337 -669.07337 105.48287 266.84733 -11.400856 61.002145 -669.07337 0 Loop time of 0.0210299 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 = -669.0733734 -669.0733734 -669.0733734 Force two-norm initial, final = 0.310615 0.310615 Force max component initial, final = 0.291366 0.291366 Final line search alpha, max atom move = 6.54622e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018378 | 0.018378 | 0.018378 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.14 Other | | 0.002053 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3144 -669.05535 -669.05535 300.37323 673.40716 -21.86162 249.57417 -669.05535 0 3149 -669.05551 -669.05551 132.51094 265.95325 33.205737 98.373848 -669.05551 0 Loop time of 0.0248718 on 1 procs for 5 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 = -669.055352982 -669.055514052 -669.055514052 Force two-norm initial, final = 0.794772 0.334049 Force max component initial, final = 0.735282 0.29035 Final line search alpha, max atom move = 8.98633e-08 2.60918e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021824 | 0.021824 | 0.021824 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.14 Other | | 0.002331 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3149 -669.01136 -669.01136 431.12019 758.92075 66.778903 467.66091 -669.01136 0 3150 -669.01136 -669.01136 431.12019 758.92075 66.778903 467.66091 -669.01136 0 Loop time of 0.023443 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.011356649 -669.011356649 -669.011356649 Force two-norm initial, final = 1.00852 1.00852 Force max component initial, final = 0.828702 0.828702 Final line search alpha, max atom move = 1.1508e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020659 | 0.020659 | 0.020659 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.002132 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3150 -668.94152 -668.94152 767.32044 1203.6344 124.49055 973.83633 -668.94152 0 3162 -668.94908 -668.94908 168.12662 170.35226 166.30638 167.72121 -668.94908 0 Loop time of 0.035959 on 1 procs for 12 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 = -668.941522399 -668.949075298 -668.949075298 Force two-norm initial, final = 1.75645 0.348422 Force max component initial, final = 1.31431 0.185995 Final line search alpha, max atom move = 6.48271e-08 1.20575e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028935 | 0.028935 | 0.028935 | 0.0 | 80.47 Neigh | 0.0027139 | 0.0027139 | 0.0027139 | 0.0 | 7.55 Comm | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.11 Other | | 0.003172 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3162 -668.8647 -668.8647 483.64468 471.66445 237.66123 741.60837 -668.8647 0 3164 -668.86471 -668.86471 242.88551 231.94047 16.259661 480.45641 -668.86471 0 Loop time of 0.0282521 on 1 procs for 2 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.86470101 -668.864709508 -668.864709508 Force two-norm initial, final = 1.0216 0.628401 Force max component initial, final = 0.81002 0.524799 Final line search alpha, max atom move = 1.81722e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022688 | 0.022688 | 0.022688 | 0.0 | 80.31 Neigh | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 7.31 Comm | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.12 Other | | 0.002547 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3164 -668.76022 -668.76022 506.64426 333.38441 76.69209 1109.8563 -668.76022 0 3186 -668.77499 -668.77499 122.93906 -89.185045 210.30039 247.70184 -668.77499 0 Loop time of 0.058867 on 1 procs for 22 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 = -668.760221186 -668.774990207 -668.774990207 Force two-norm initial, final = 1.35657 0.381829 Force max component initial, final = 1.21234 0.270546 Final line search alpha, max atom move = 5.47483e-08 1.48119e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038976 | 0.038976 | 0.038976 | 0.0 | 66.21 Neigh | 0.013371 | 0.013371 | 0.013371 | 0.0 | 22.71 Comm | 0.002177 | 0.002177 | 0.002177 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.11 Other | | 0.004279 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3186 -668.66529 -668.66529 328.88324 -180.22411 280.26126 886.61257 -668.66529 0 3200 -668.66992 -668.66992 -29.583336 -278.58653 325.15483 -135.31831 -668.66992 0 3221 -668.67265 -668.67265 -48.278588 -31.281092 -28.180846 -85.373825 -668.67265 0 Loop time of 0.0813589 on 1 procs for 35 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.665294655 -668.67265067 -668.67265067 Force two-norm initial, final = 1.07813 0.112325 Force max component initial, final = 0.96875 0.0932626 Final line search alpha, max atom move = 1.15473e-06 1.07693e-07 Iterations, force evaluations = 35 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049664 | 0.049664 | 0.049664 | 0.0 | 61.04 Neigh | 0.02243 | 0.02243 | 0.02243 | 0.0 | 27.57 Comm | 0.0032794 | 0.0032794 | 0.0032794 | 0.0 | 4.03 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.07 Other | | 0.005907 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 44 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3221 -668.55735 -668.55735 109.33815 -275.62814 46.209161 557.43343 -668.55735 0 3222 -668.55735 -668.55735 109.33815 -275.62814 46.209161 557.43343 -668.55735 0 Loop time of 0.019557 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 = -668.557346773 -668.557346773 -668.557346773 Force two-norm initial, final = 0.733565 0.733565 Force max component initial, final = 0.609224 0.609224 Final line search alpha, max atom move = 1.56539e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016654 | 0.016654 | 0.016654 | 0.0 | 85.15 Neigh | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 3.56 Comm | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001609 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3222 -668.43198 -668.43198 265.32363 -575.35995 127.97982 1243.351 -668.43198 0 3245 -668.44583 -668.44583 61.303027 -26.598945 89.247858 121.26017 -668.44583 0 Loop time of 0.0468042 on 1 procs for 23 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 = -668.431978357 -668.445829179 -668.445829179 Force two-norm initial, final = 1.60384 0.210236 Force max component initial, final = 1.35887 0.13247 Final line search alpha, max atom move = 2.20563e-07 2.92181e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033777 | 0.033777 | 0.033777 | 0.0 | 72.17 Neigh | 0.007782 | 0.007782 | 0.007782 | 0.0 | 16.63 Comm | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003574 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3245 -668.33006 -668.33006 287.46176 -185.97069 193.42047 854.93551 -668.33006 0 3275 -668.33881 -668.33881 19.224318 45.95862 -18.670143 30.384478 -668.33881 0 Loop time of 0.069639 on 1 procs for 30 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.330064043 -668.338811948 -668.338811948 Force two-norm initial, final = 1.04977 0.0983256 Force max component initial, final = 0.934585 0.0502671 Final line search alpha, max atom move = 7.58886e-07 3.8147e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046584 | 0.046584 | 0.046584 | 0.0 | 66.89 Neigh | 0.01508 | 0.01508 | 0.01508 | 0.0 | 21.65 Comm | 0.0025711 | 0.0025711 | 0.0025711 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.09 Other | | 0.005339 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3275 -668.23883 -668.23883 361.26491 135.14481 106.54779 842.10212 -668.23883 0 3300 -668.24453 -668.24453 66.129712 -1.4038717 55.005147 144.78786 -668.24453 0 3346 -668.25004 -668.25004 5.4358215 -9.6145019 -25.39147 51.313436 -668.25004 0 Loop time of 0.136217 on 1 procs for 71 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 = -668.23882635 -668.250040728 -668.250040728 Force two-norm initial, final = 0.993787 0.0855601 Force max component initial, final = 0.920778 0.0561019 Final line search alpha, max atom move = 1.35992e-06 7.62939e-08 Iterations, force evaluations = 71 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086441 | 0.086441 | 0.086441 | 0.0 | 63.46 Neigh | 0.034889 | 0.034889 | 0.034889 | 0.0 | 25.61 Comm | 0.0051148 | 0.0051148 | 0.0051148 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.09 Other | | 0.009637 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 66 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3346 -668.17602 -668.17602 424.6874 268.9965 108.79084 896.27485 -668.17602 0 3360 -668.17947 -668.17947 283.06223 161.01974 431.2324 256.93454 -668.17947 0 Loop time of 0.0417442 on 1 procs for 14 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 = -668.176022456 -668.179465257 -668.179465257 Force two-norm initial, final = 1.06461 0.581398 Force max component initial, final = 0.980349 0.471892 Final line search alpha, max atom move = 2.53322e-08 1.19541e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03248 | 0.03248 | 0.03248 | 0.0 | 77.81 Neigh | 0.0043662 | 0.0043662 | 0.0043662 | 0.0 | 10.46 Comm | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.11 Other | | 0.003519 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3360 -668.12664 -668.12664 698.49345 484.88905 565.13963 1045.4517 -668.12664 0 3361 -668.12664 -668.12664 698.49345 484.88905 565.13963 1045.4517 -668.12664 0 Loop time of 0.0252318 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 = -668.126644006 -668.126644006 -668.126644006 Force two-norm initial, final = 1.43592 1.43592 Force max component initial, final = 1.1437 1.1437 Final line search alpha, max atom move = 4.16923e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021075 | 0.021075 | 0.021075 | 0.0 | 83.53 Neigh | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 4.56 Comm | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.14 Other | | 0.002248 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3361 -668.08856 -668.08856 1060.8045 778.78433 683.31955 1720.3097 -668.08856 0 3400 -668.10809 -668.10809 149.39798 100.56545 88.764822 258.86367 -668.10809 0 3423 -668.11355 -668.11355 122.3219 125.4023 53.097242 188.46615 -668.11355 0 Loop time of 0.135794 on 1 procs for 62 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 = -668.088562924 -668.113550389 -668.113550389 Force two-norm initial, final = 2.25445 0.27785 Force max component initial, final = 1.88199 0.206165 Final line search alpha, max atom move = 9.25157e-08 1.90735e-08 Iterations, force evaluations = 62 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082181 | 0.082181 | 0.082181 | 0.0 | 60.52 Neigh | 0.038663 | 0.038663 | 0.038663 | 0.0 | 28.47 Comm | 0.0054822 | 0.0054822 | 0.0054822 | 0.0 | 4.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.07 Other | | 0.009351 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 73 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3423 -668.10082 -668.10082 354.31371 321.3423 119.70708 621.89175 -668.10082 0 3424 -668.10082 -668.10082 354.31371 321.3423 119.70708 621.89175 -668.10082 0 Loop time of 0.0243509 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 = -668.100821179 -668.100821179 -668.100821179 Force two-norm initial, final = 0.791472 0.791472 Force max component initial, final = 0.680864 0.680864 Final line search alpha, max atom move = 1.40068e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020309 | 0.020309 | 0.020309 | 0.0 | 83.40 Neigh | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 4.41 Comm | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.002221 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3424 -668.09546 -668.09546 473.74717 432.9663 145.9511 842.32412 -668.09546 0 3425 -668.09546 -668.09546 473.74717 432.9663 145.9511 842.32412 -668.09546 0 Loop time of 0.020278 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 = -668.095457158 -668.095457158 -668.095457158 Force two-norm initial, final = 1.06707 1.06707 Force max component initial, final = 0.922199 0.922199 Final line search alpha, max atom move = 1.03413e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016964 | 0.016964 | 0.016964 | 0.0 | 83.66 Neigh | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 5.02 Comm | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001685 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3425 -668.0965 -668.0965 463.07944 442.92207 125.811 820.50526 -668.0965 0 3426 -668.0965 -668.0965 463.07944 442.92207 125.811 820.50526 -668.0965 0 Loop time of 0.021332 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 = -668.096496681 -668.096496681 -668.096496681 Force two-norm initial, final = 1.04737 1.04737 Force max component initial, final = 0.898311 0.898311 Final line search alpha, max atom move = 1.06163e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017767 | 0.017767 | 0.017767 | 0.0 | 83.29 Neigh | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 5.13 Comm | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.00181 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3426 -668.10383 -668.10383 323.97458 352.21221 60.489086 559.22243 -668.10383 0 3427 -668.10383 -668.10383 323.97458 352.21221 60.489086 559.22243 -668.10383 0 Loop time of 0.0235682 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 = -668.103829915 -668.103829915 -668.103829915 Force two-norm initial, final = 0.739273 0.739273 Force max component initial, final = 0.612252 0.612252 Final line search alpha, max atom move = 1.55765e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019596 | 0.019596 | 0.019596 | 0.0 | 83.15 Neigh | 0.001076 | 0.001076 | 0.001076 | 0.0 | 4.57 Comm | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002127 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3427 -668.11823 -668.11823 73.411096 173.79291 -43.313634 89.754016 -668.11823 0 3428 -668.11823 -668.11823 73.411096 173.79291 -43.313634 89.754016 -668.11823 0 Loop time of 0.0199749 on 1 procs for 1 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.118232714 -668.118232714 -668.118232714 Force two-norm initial, final = 0.250318 0.250318 Force max component initial, final = 0.190273 0.190273 Final line search alpha, max atom move = 1.00243e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017544 | 0.017544 | 0.017544 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001852 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3428 -668.14146 -668.14146 -263.31933 -70.74627 -175.37318 -543.83854 -668.14146 0 3438 -668.14477 -668.14477 42.1766 38.760993 -65.569601 153.33841 -668.14477 0 Loop time of 0.041456 on 1 procs for 10 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.141463349 -668.144770409 -668.144770409 Force two-norm initial, final = 0.679548 0.214456 Force max component initial, final = 0.595409 0.167902 Final line search alpha, max atom move = 2.11136e-07 3.54501e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029233 | 0.029233 | 0.029233 | 0.0 | 70.52 Neigh | 0.0075047 | 0.0075047 | 0.0075047 | 0.0 | 18.10 Comm | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.003229 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3438 -668.18364 -668.18364 -369.23743 -258.62811 -220.95209 -628.13209 -668.18364 0 3452 -668.18989 -668.18989 149.57546 124.1051 175.11557 149.50572 -668.18989 0 Loop time of 0.045274 on 1 procs for 14 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 = -668.183641532 -668.189892142 -668.189892142 Force two-norm initial, final = 0.825067 0.313479 Force max component initial, final = 0.687548 0.191612 Final line search alpha, max atom move = 7.4009e-08 1.4181e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031083 | 0.031083 | 0.031083 | 0.0 | 68.65 Neigh | 0.009198 | 0.009198 | 0.009198 | 0.0 | 20.32 Comm | 0.001653 | 0.001653 | 0.001653 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003305 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3452 -668.24879 -668.24879 -286.82764 -153.50387 15.644619 -722.62368 -668.24879 0 3460 -668.25431 -668.25431 -229.63841 -117.74388 -129.3166 -441.85474 -668.25431 0 Loop time of 0.0373421 on 1 procs for 8 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 = -668.248792176 -668.254306374 -668.254306374 Force two-norm initial, final = 0.879737 0.549281 Force max component initial, final = 0.790698 0.483518 Final line search alpha, max atom move = 5.12754e-08 2.47926e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027701 | 0.027701 | 0.027701 | 0.0 | 74.18 Neigh | 0.005378 | 0.005378 | 0.005378 | 0.0 | 14.40 Comm | 0.001224 | 0.001224 | 0.001224 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.003 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3460 -668.33041 -668.33041 -625.29525 -262.45361 -282.68876 -1330.7434 -668.33041 0 3497 -668.35335 -668.35335 0.52018105 56.309384 -52.573716 -2.1751249 -668.35335 0 Loop time of 0.084738 on 1 procs for 37 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.330413618 -668.353346901 -668.353346901 Force two-norm initial, final = 1.56604 0.123862 Force max component initial, final = 1.45593 0.0615599 Final line search alpha, max atom move = 6.19673e-07 3.8147e-08 Iterations, force evaluations = 37 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058191 | 0.058191 | 0.058191 | 0.0 | 68.67 Neigh | 0.016681 | 0.016681 | 0.016681 | 0.0 | 19.69 Comm | 0.0030057 | 0.0030057 | 0.0030057 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.09 Other | | 0.006784 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3497 -668.45268 -668.45268 -307.75993 164.70369 -190.0131 -897.97038 -668.45268 0 3500 -668.45312 -668.45312 139.98094 -6.0567475 92.846142 333.15342 -668.45312 0 3510 -668.45708 -668.45708 150.95505 136.28792 91.108153 225.46906 -668.45708 0 Loop time of 0.040019 on 1 procs for 13 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 = -668.4526823 -668.457083564 -668.457083564 Force two-norm initial, final = 1.0535 0.332695 Force max component initial, final = 0.981866 0.246605 Final line search alpha, max atom move = 7.73442e-08 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030519 | 0.030519 | 0.030519 | 0.0 | 76.26 Neigh | 0.004859 | 0.004859 | 0.004859 | 0.0 | 12.14 Comm | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 3.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.003269 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3510 -668.55934 -668.55934 -110.01137 346.25288 -30.249404 -646.03759 -668.55934 0 3527 -668.56835 -668.56835 95.318926 99.888945 104.02241 82.045429 -668.56835 0 Loop time of 0.047214 on 1 procs for 17 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 = -668.559339491 -668.568347493 -668.568347493 Force two-norm initial, final = 0.854197 0.229951 Force max component initial, final = 0.706203 0.113691 Final line search alpha, max atom move = 1.67766e-07 1.90735e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0319 | 0.0319 | 0.0319 | 0.0 | 67.56 Neigh | 0.010149 | 0.010149 | 0.010149 | 0.0 | 21.50 Comm | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003367 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3527 -668.66804 -668.66804 -187.13711 250.05564 -4.8118099 -806.65517 -668.66804 0 3538 -668.67464 -668.67464 79.034266 153.02511 203.326 -119.24832 -668.67464 0 Loop time of 0.0409801 on 1 procs for 11 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 = -668.668039896 -668.674643024 -668.674643024 Force two-norm initial, final = 0.989577 0.36418 Force max component initial, final = 0.881599 0.222188 Final line search alpha, max atom move = 8.5844e-08 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029238 | 0.029238 | 0.029238 | 0.0 | 71.35 Neigh | 0.0071557 | 0.0071557 | 0.0071557 | 0.0 | 17.46 Comm | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.003124 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 15 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3538 -668.76663 -668.76663 -264.77892 133.13322 100.73519 -1028.2052 -668.76663 0 3580 -668.7948 -668.7948 30.21736 39.344552 24.765463 26.542064 -668.7948 0 Loop time of 0.092062 on 1 procs for 42 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.766632688 -668.794804884 -668.794804884 Force two-norm initial, final = 1.1994 0.122644 Force max component initial, final = 1.12353 0.0429603 Final line search alpha, max atom move = 4.43979e-07 1.90735e-08 Iterations, force evaluations = 42 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059907 | 0.059907 | 0.059907 | 0.0 | 65.07 Neigh | 0.021968 | 0.021968 | 0.021968 | 0.0 | 23.86 Comm | 0.0034773 | 0.0034773 | 0.0034773 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.09 Other | | 0.00663 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 50 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3580 -668.88759 -668.88759 -414.23187 -189.34706 -63.968889 -989.37966 -668.88759 0 3599 -668.89444 -668.89444 66.102208 81.979829 212.28116 -95.954361 -668.89444 0 Loop time of 0.0491409 on 1 procs for 19 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 = -668.887593769 -668.894444323 -668.894444323 Force two-norm initial, final = 1.14896 0.33071 Force max component initial, final = 1.0807 0.231805 Final line search alpha, max atom move = 8.9642e-08 2.07794e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031751 | 0.031751 | 0.031751 | 0.0 | 64.61 Neigh | 0.012148 | 0.012148 | 0.012148 | 0.0 | 24.72 Comm | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003317 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 32 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3599 -668.97837 -668.97837 -432.88505 -336.97155 136.09183 -1097.7754 -668.97837 0 3600 -668.97864 -668.97864 380.96498 442.26986 771.50807 -70.882982 -668.97864 0 3638 -669.00162 -669.00162 288.56592 325.22502 271.65186 268.82089 -669.00162 0 Loop time of 0.0815201 on 1 procs for 39 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 = -668.978365469 -669.001621114 -669.001621114 Force two-norm initial, final = 1.28188 0.563943 Force max component initial, final = 1.19876 0.35497 Final line search alpha, max atom move = 2.86736e-08 1.01783e-08 Iterations, force evaluations = 39 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052405 | 0.052405 | 0.052405 | 0.0 | 64.28 Neigh | 0.020318 | 0.020318 | 0.020318 | 0.0 | 24.92 Comm | 0.0030065 | 0.0030065 | 0.0030065 | 0.0 | 3.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.08 Other | | 0.005706 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3638 -669.07507 -669.07507 -197.63441 -191.24659 239.82872 -641.48535 -669.07507 0 3656 -669.0797 -669.0797 25.139078 189.96914 147.17787 -261.72978 -669.0797 0 Loop time of 0.0461729 on 1 procs for 18 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 = -669.075070776 -669.079697122 -669.079697122 Force two-norm initial, final = 0.832627 0.395296 Force max component initial, final = 0.70019 0.285697 Final line search alpha, max atom move = 6.1594e-08 1.75972e-08 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032715 | 0.032715 | 0.032715 | 0.0 | 70.85 Neigh | 0.008214 | 0.008214 | 0.008214 | 0.0 | 17.79 Comm | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.07 Other | | 0.003535 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3656 -669.12985 -669.12985 -366.53106 -337.46863 165.47289 -927.59743 -669.12985 0 3681 -669.13371 -669.13371 101.57507 61.156897 234.86989 8.69843 -669.13371 0 Loop time of 0.0597281 on 1 procs for 25 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 = -669.129852503 -669.133707877 -669.133707877 Force two-norm initial, final = 1.10548 0.298081 Force max component initial, final = 1.01235 0.256226 Final line search alpha, max atom move = 7.44401e-08 1.90735e-08 Iterations, force evaluations = 25 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043595 | 0.043595 | 0.043595 | 0.0 | 72.99 Neigh | 0.0089388 | 0.0089388 | 0.0089388 | 0.0 | 14.97 Comm | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.09 Other | | 0.005067 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3681 -669.1551 -669.1551 -126.43119 -365.49662 315.78966 -329.58662 -669.1551 0 3687 -669.15537 -669.15537 191.22945 196.11627 242.34697 135.22511 -669.15537 0 Loop time of 0.0262589 on 1 procs for 6 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 = -669.155098811 -669.155371901 -669.155371901 Force two-norm initial, final = 0.650094 0.389942 Force max component initial, final = 0.398812 0.26434 Final line search alpha, max atom move = 7.21551e-08 1.90735e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02114 | 0.02114 | 0.02114 | 0.0 | 80.51 Neigh | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 7.12 Comm | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002365 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3687 -669.14609 -669.14609 173.56571 -15.600775 380.32893 155.96897 -669.14609 0 3691 -669.14612 -669.14612 -205.13501 -274.42843 -133.0487 -207.92789 -669.14612 0 Loop time of 0.0257778 on 1 procs for 4 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.146094825 -669.146115757 -669.146115757 Force two-norm initial, final = 0.465465 0.421025 Force max component initial, final = 0.414948 0.299463 Final line search alpha, max atom move = 3.99216e-08 1.1955e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022791 | 0.022791 | 0.022791 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002279 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3691 -669.1046 -669.1046 120.0503 -107.59093 155.41835 312.32349 -669.1046 0 3692 -669.1046 -669.1046 120.0503 -107.59093 155.41835 312.32349 -669.1046 0 Loop time of 0.023376 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 = -669.104601322 -669.104601322 -669.104601322 Force two-norm initial, final = 0.439851 0.439851 Force max component initial, final = 0.340799 0.340799 Final line search alpha, max atom move = 5.5967e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019411 | 0.019411 | 0.019411 | 0.0 | 83.04 Neigh | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 4.68 Comm | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.13 Other | | 0.002139 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3692 -669.06391 -669.06391 316.99968 -89.5344 341.3695 699.16394 -669.06391 0 3695 -669.06404 -669.06404 59.224765 147.36369 77.26524 -46.954634 -669.06404 0 Loop time of 0.0300229 on 1 procs for 3 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.063909091 -669.064042559 -669.064042559 Force two-norm initial, final = 0.902096 0.341426 Force max component initial, final = 0.762908 0.160866 Final line search alpha, max atom move = 5.29565e-08 8.51889e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023868 | 0.023868 | 0.023868 | 0.0 | 79.50 Neigh | 0.002475 | 0.002475 | 0.002475 | 0.0 | 8.24 Comm | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002728 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3695 -669.00904 -669.00904 387.12199 309.29691 292.93566 559.13341 -669.00904 0 3696 -669.00904 -669.00904 387.12199 309.29691 292.93566 559.13341 -669.00904 0 Loop time of 0.023303 on 1 procs for 1 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.009043369 -669.009043369 -669.009043369 Force two-norm initial, final = 0.88528 0.88528 Force max component initial, final = 0.61017 0.61017 Final line search alpha, max atom move = 1.56296e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019463 | 0.019463 | 0.019463 | 0.0 | 83.52 Neigh | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 4.58 Comm | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.002073 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3696 -668.94843 -668.94843 765.74362 485.75172 530.9316 1280.5475 -668.94843 0 3697 -668.94843 -668.94843 765.74362 485.75172 530.9316 1280.5475 -668.94843 0 Loop time of 0.0255342 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 = -668.948428447 -668.948428447 -668.948428447 Force two-norm initial, final = 1.71845 1.71845 Force max component initial, final = 1.39743 1.39743 Final line search alpha, max atom move = 3.41223e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021373 | 0.021373 | 0.021373 | 0.0 | 83.70 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 4.14 Comm | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002343 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3697 -668.88931 -668.88931 1125.2784 577.08707 771.27042 2027.4778 -668.88931 0 3700 -668.8911 -668.8911 1312.7918 1498.1027 1431.0125 1009.2602 -668.8911 0 3719 -668.91729 -668.91729 130.55158 180.2493 133.63741 77.76802 -668.91729 0 Loop time of 0.063199 on 1 procs for 22 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 = -668.889307024 -668.917287555 -668.917287555 Force two-norm initial, final = 2.57323 0.28488 Force max component initial, final = 2.21254 0.196819 Final line search alpha, max atom move = 9.606e-08 1.89065e-08 Iterations, force evaluations = 22 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03915 | 0.03915 | 0.03915 | 0.0 | 61.95 Neigh | 0.017239 | 0.017239 | 0.017239 | 0.0 | 27.28 Comm | 0.0024905 | 0.0024905 | 0.0024905 | 0.0 | 3.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.08 Other | | 0.004248 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3719 -668.87532 -668.87532 442.08656 212.11948 333.16778 780.97243 -668.87532 0 3721 -668.87533 -668.87533 -90.629498 -274.79125 -178.90363 181.80639 -668.87533 0 Loop time of 0.0286982 on 1 procs for 2 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 = -668.87532069 -668.875325945 -668.875325945 Force two-norm initial, final = 0.972405 0.447719 Force max component initial, final = 0.852673 0.300068 Final line search alpha, max atom move = 5.88883e-08 1.76705e-08 Iterations, force evaluations = 2 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023006 | 0.023006 | 0.023006 | 0.0 | 80.17 Neigh | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 7.63 Comm | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002554 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3721 -668.84129 -668.84129 173.02898 -299.20554 -14.491528 832.78399 -668.84129 0 3759 -668.85125 -668.85125 -22.754142 -34.769126 -25.226073 -8.2672263 -668.85125 0 Loop time of 0.0896409 on 1 procs for 38 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 = -668.841286659 -668.851251488 -668.851251488 Force two-norm initial, final = 1.00653 0.0583192 Force max component initial, final = 0.909415 0.0379834 Final line search alpha, max atom move = 2.20994e-06 8.3941e-08 Iterations, force evaluations = 38 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054195 | 0.054195 | 0.054195 | 0.0 | 60.46 Neigh | 0.025866 | 0.025866 | 0.025866 | 0.0 | 28.86 Comm | 0.0035148 | 0.0035148 | 0.0035148 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.08 Other | | 0.005994 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 52 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3759 -668.83221 -668.83221 194.14062 -42.694807 85.143999 539.97266 -668.83221 0 3760 -668.83221 -668.83221 194.14062 -42.694807 85.143999 539.97266 -668.83221 0 Loop time of 0.023304 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 = -668.832207474 -668.832207474 -668.832207474 Force two-norm initial, final = 0.60588 0.60588 Force max component initial, final = 0.589772 0.589772 Final line search alpha, max atom move = 3.23405e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01934 | 0.01934 | 0.01934 | 0.0 | 82.99 Neigh | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 4.71 Comm | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.002158 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3760 -668.82389 -668.82389 365.24789 -21.954396 130.54387 987.15421 -668.82389 0 3763 -668.82397 -668.82397 221.56928 155.85153 188.59893 320.25737 -668.82397 0 Loop time of 0.026974 on 1 procs for 3 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.823885253 -668.823967263 -668.823967263 Force two-norm initial, final = 1.09767 0.463758 Force max component initial, final = 1.07819 0.349684 Final line search alpha, max atom move = 3.18834e-08 1.11491e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021178 | 0.021178 | 0.021178 | 0.0 | 78.51 Neigh | 0.0027606 | 0.0027606 | 0.0027606 | 0.0 | 10.23 Comm | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002171 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3763 -668.82705 -668.82705 340.84919 212.82683 164.6506 645.07014 -668.82705 0 3764 -668.82705 -668.82705 340.84919 212.82683 164.6506 645.07014 -668.82705 0 Loop time of 0.0202799 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 = -668.827052857 -668.827052857 -668.827052857 Force two-norm initial, final = 0.783484 0.783484 Force max component initial, final = 0.704602 0.704602 Final line search alpha, max atom move = 1.35349e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016961 | 0.016961 | 0.016961 | 0.0 | 83.64 Neigh | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 4.45 Comm | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.13 Other | | 0.001738 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3764 -668.8411 -668.8411 401.10159 289.85127 78.7771 834.67641 -668.8411 0 3794 -668.8451 -668.8451 78.462038 215.03972 9.3159686 11.030426 -668.8451 0 Loop time of 0.066226 on 1 procs for 30 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 = -668.841100912 -668.845098505 -668.845098505 Force two-norm initial, final = 0.986069 0.267918 Force max component initial, final = 0.911707 0.234945 Final line search alpha, max atom move = 8.84418e-08 2.07789e-08 Iterations, force evaluations = 30 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044059 | 0.044059 | 0.044059 | 0.0 | 66.53 Neigh | 0.015035 | 0.015035 | 0.015035 | 0.0 | 22.70 Comm | 0.0024126 | 0.0024126 | 0.0024126 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004668 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3794 -668.86826 -668.86826 54.490181 256.03215 -117.63305 25.071438 -668.86826 0 3795 -668.86826 -668.86826 54.490181 256.03215 -117.63305 25.071438 -668.86826 0 Loop time of 0.0205781 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 = -668.868257189 -668.868257189 -668.868257189 Force two-norm initial, final = 0.346185 0.346185 Force max component initial, final = 0.279726 0.279726 Final line search alpha, max atom move = 6.81864e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018186 | 0.018186 | 0.018186 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001806 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3795 -668.89778 -668.89778 -53.361114 208.09447 -266.06613 -102.11168 -668.89778 0 3799 -668.89787 -668.89787 38.365762 20.812345 45.937939 48.347003 -668.89787 0 Loop time of 0.0318089 on 1 procs for 4 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 = -668.89777538 -668.897867331 -668.897867331 Force two-norm initial, final = 0.446334 0.234997 Force max component initial, final = 0.290688 0.0722073 Final line search alpha, max atom move = 1.80545e-07 1.30367e-08 Iterations, force evaluations = 4 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025771 | 0.025771 | 0.025771 | 0.0 | 81.02 Neigh | 0.0022171 | 0.0022171 | 0.0022171 | 0.0 | 6.97 Comm | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.12 Other | | 0.002791 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3799 -668.93118 -668.93118 -158.6607 -164.68708 -101.89077 -209.40426 -668.93118 0 3800 -668.93122 -668.93122 180.81979 176.57479 218.4405 147.44406 -668.93122 0 3814 -668.93644 -668.93644 232.88055 59.46494 345.70301 293.47368 -668.93644 0 Loop time of 0.0376561 on 1 procs for 15 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 = -668.931177496 -668.936438207 -668.936438207 Force two-norm initial, final = 0.452565 0.503007 Force max component initial, final = 0.228775 0.377637 Final line search alpha, max atom move = 4.12296e-08 1.55698e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029035 | 0.029035 | 0.029035 | 0.0 | 77.11 Neigh | 0.0043292 | 0.0043292 | 0.0043292 | 0.0 | 11.50 Comm | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 3.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002989 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3814 -668.97411 -668.97411 -21.367294 -220.96711 202.08101 -45.215782 -668.97411 0 3816 -668.97421 -668.97421 124.23746 140.05486 104.20756 128.44996 -668.97421 0 Loop time of 0.0184898 on 1 procs for 2 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 = -668.974110821 -668.974212508 -668.974212508 Force two-norm initial, final = 0.364824 0.282143 Force max component initial, final = 0.241358 0.152999 Final line search alpha, max atom move = 8.02361e-08 1.2276e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016359 | 0.016359 | 0.016359 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001611 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3816 -669.0088 -669.0088 -115.18812 -124.54734 -15.987734 -205.02927 -669.0088 0 3824 -669.01214 -669.01214 216.7431 337.83422 43.473377 268.9217 -669.01214 0 Loop time of 0.0317361 on 1 procs for 8 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.008801314 -669.012139478 -669.012139478 Force two-norm initial, final = 0.378694 0.485235 Force max component initial, final = 0.223937 0.368993 Final line search alpha, max atom move = 5.16906e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02382 | 0.02382 | 0.02382 | 0.0 | 75.06 Neigh | 0.0042615 | 0.0042615 | 0.0042615 | 0.0 | 13.43 Comm | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002494 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3824 -669.04001 -669.04001 78.547924 261.91117 -61.240432 34.97303 -669.04001 0 3826 -669.04001 -669.04001 48.085052 219.77776 -83.389461 7.8668558 -669.04001 0 Loop time of 0.0199401 on 1 procs for 2 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.040005041 -669.040009204 -669.040009204 Force two-norm initial, final = 0.323674 0.288054 Force max component initial, final = 0.286019 0.240007 Final line search alpha, max atom move = 7.94706e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017571 | 0.017571 | 0.017571 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001767 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3826 -669.05151 -669.05151 48.297096 368.91888 -161.14665 -62.880935 -669.05151 0 3838 -669.05225 -669.05225 94.503002 87.681559 88.433364 107.39408 -669.05225 0 Loop time of 0.0375159 on 1 procs for 12 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 = -669.051513632 -669.052251365 -669.052251365 Force two-norm initial, final = 0.468122 0.211716 Force max component initial, final = 0.40288 0.117288 Final line search alpha, max atom move = 1.46856e-07 1.72244e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028896 | 0.028896 | 0.028896 | 0.0 | 77.02 Neigh | 0.0041125 | 0.0041125 | 0.0041125 | 0.0 | 10.96 Comm | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.10 Other | | 0.003204 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 9 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3838 -669.04186 -669.04186 227.84526 423.4306 41.49559 218.60959 -669.04186 0 3839 -669.04186 -669.04186 227.84526 423.4306 41.49559 218.60959 -669.04186 0 Loop time of 0.0215139 on 1 procs for 1 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.041857927 -669.041857927 -669.041857927 Force two-norm initial, final = 0.53049 0.53049 Force max component initial, final = 0.462397 0.462397 Final line search alpha, max atom move = 4.12491e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018834 | 0.018834 | 0.018834 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.002067 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3839 -669.00657 -669.00657 458.46374 844.1176 30.829307 500.4443 -669.00657 0 3851 -669.00738 -669.00738 19.391174 53.135552 18.480503 -13.442532 -669.00738 0 Loop time of 0.0345209 on 1 procs for 12 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 = -669.006570786 -669.007384827 -669.007384827 Force two-norm initial, final = 1.08093 0.0743552 Force max component initial, final = 0.921798 0.0580166 Final line search alpha, max atom move = 1.59666e-06 9.26331e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02533 | 0.02533 | 0.02533 | 0.0 | 73.38 Neigh | 0.00543 | 0.00543 | 0.00543 | 0.0 | 15.73 Comm | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002591 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3851 -668.94874 -668.94874 298.16682 451.43025 38.906782 404.16342 -668.94874 0 3852 -668.94874 -668.94874 298.16682 451.43025 38.906782 404.16342 -668.94874 0 Loop time of 0.019176 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.948737043 -668.948737043 -668.948737043 Force two-norm initial, final = 0.685934 0.685934 Force max component initial, final = 0.493055 0.493055 Final line search alpha, max atom move = 1.93422e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016265 | 0.016265 | 0.016265 | 0.0 | 84.82 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 4.17 Comm | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001552 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3852 -668.86754 -668.86754 576.29342 731.41263 71.673177 925.79444 -668.86754 0 3854 -668.86756 -668.86756 122.41268 257.95813 -316.9572 426.23711 -668.86756 0 Loop time of 0.023895 on 1 procs for 2 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.867541449 -668.867558565 -668.867558565 Force two-norm initial, final = 1.35008 0.756373 Force max component initial, final = 1.01116 0.465574 Final line search alpha, max atom move = 2.04838e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018945 | 0.018945 | 0.018945 | 0.0 | 79.28 Neigh | 0.002147 | 0.002147 | 0.002147 | 0.0 | 8.98 Comm | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.002004 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3854 -668.76609 -668.76609 365.0649 360.36046 -285.04282 1019.8771 -668.76609 0 3871 -668.78287 -668.78287 77.432381 131.69921 -61.40968 162.00761 -668.78287 0 Loop time of 0.0502238 on 1 procs for 17 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.76609261 -668.782872729 -668.782872729 Force two-norm initial, final = 1.38471 0.258151 Force max component initial, final = 1.1141 0.176941 Final line search alpha, max atom move = 1.07796e-07 1.90735e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03515 | 0.03515 | 0.03515 | 0.0 | 69.99 Neigh | 0.0093889 | 0.0093889 | 0.0093889 | 0.0 | 18.69 Comm | 0.0017517 | 0.0017517 | 0.0017517 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003888 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3871 -668.67595 -668.67595 252.48714 38.161594 -30.848915 750.14874 -668.67595 0 3872 -668.67595 -668.67595 252.48714 38.161594 -30.848915 750.14874 -668.67595 0 Loop time of 0.0221601 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 = -668.675945356 -668.675945356 -668.675945356 Force two-norm initial, final = 0.886419 0.886419 Force max component initial, final = 0.819625 0.819625 Final line search alpha, max atom move = 1.16355e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018456 | 0.018456 | 0.018456 | 0.0 | 83.28 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 4.83 Comm | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.001936 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3872 -668.55433 -668.55433 387.61231 -212.48427 -1.1186331 1376.4398 -668.55433 0 3900 -668.573 -668.573 298.61003 438.83878 421.97002 35.021274 -668.573 0 3925 -668.57423 -668.57423 275.05837 185.34461 141.04641 498.7841 -668.57423 0 Loop time of 0.118013 on 1 procs for 53 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 = -668.554334399 -668.574227212 -668.574227212 Force two-norm initial, final = 1.63822 0.603206 Force max component initial, final = 1.50392 0.544805 Final line search alpha, max atom move = 2.56745e-08 1.39876e-08 Iterations, force evaluations = 53 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066256 | 0.066256 | 0.066256 | 0.0 | 56.14 Neigh | 0.039355 | 0.039355 | 0.039355 | 0.0 | 33.35 Comm | 0.0047846 | 0.0047846 | 0.0047846 | 0.0 | 4.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.08 Other | | 0.007506 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 78 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3925 -668.45726 -668.45726 410.59856 -91.191863 193.24985 1129.7377 -668.45726 0 3955 -668.46188 -668.46188 92.373318 121.37341 116.69761 39.048939 -668.46188 0 Loop time of 0.0667481 on 1 procs for 30 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 = -668.457255584 -668.461877506 -668.461877506 Force two-norm initial, final = 1.2853 0.197131 Force max component initial, final = 1.23463 0.132713 Final line search alpha, max atom move = 2.49378e-07 3.30957e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042215 | 0.042215 | 0.042215 | 0.0 | 63.24 Neigh | 0.017027 | 0.017027 | 0.017027 | 0.0 | 25.51 Comm | 0.0027053 | 0.0027053 | 0.0027053 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.07 Other | | 0.004758 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3955 -668.34825 -668.34825 301.968 -24.98057 192.38646 738.49812 -668.34825 0 3996 -668.35661 -668.35661 66.749627 19.217703 169.3616 11.669575 -668.35661 0 Loop time of 0.0815799 on 1 procs for 41 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 = -668.348245432 -668.3566086 -668.3566086 Force two-norm initial, final = 0.88626 0.194109 Force max component initial, final = 0.807236 0.185178 Final line search alpha, max atom move = 1.90949e-07 3.53596e-08 Iterations, force evaluations = 41 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056105 | 0.056105 | 0.056105 | 0.0 | 68.77 Neigh | 0.016021 | 0.016021 | 0.016021 | 0.0 | 19.64 Comm | 0.0030329 | 0.0030329 | 0.0030329 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.09 Other | | 0.006351 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3996 -668.25825 -668.25825 402.71355 123.4263 278.61627 806.09807 -668.25825 0 4000 -668.25917 -668.25917 -155.05067 -585.01238 -492.37583 612.23618 -668.25917 0 4013 -668.26243 -668.26243 69.920062 52.052991 82.63302 75.074176 -668.26243 0 Loop time of 0.0447359 on 1 procs for 17 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 = -668.258251958 -668.262431113 -668.262431113 Force two-norm initial, final = 0.991914 0.157409 Force max component initial, final = 0.881338 0.0903665 Final line search alpha, max atom move = 4.32628e-07 3.9095e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034133 | 0.034133 | 0.034133 | 0.0 | 76.30 Neigh | 0.00542 | 0.00542 | 0.00542 | 0.0 | 12.12 Comm | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 3.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.003641 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4013 -668.18313 -668.18313 478.66623 326.35339 213.73639 895.90892 -668.18313 0 4057 -668.19463 -668.19463 90.238562 49.234496 46.253042 175.22815 -668.19463 0 Loop time of 0.0977869 on 1 procs for 44 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 = -668.183126393 -668.194627158 -668.194627158 Force two-norm initial, final = 1.1207 0.231554 Force max component initial, final = 0.97975 0.191619 Final line search alpha, max atom move = 1.65882e-07 3.17862e-08 Iterations, force evaluations = 44 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060825 | 0.060825 | 0.060825 | 0.0 | 62.20 Neigh | 0.026472 | 0.026472 | 0.026472 | 0.0 | 27.07 Comm | 0.0036523 | 0.0036523 | 0.0036523 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.09 Other | | 0.006746 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4057 -668.14206 -668.14206 488.50794 358.68447 177.26927 929.57007 -668.14206 0 4059 -668.14208 -668.14208 59.42876 -53.88446 -208.74426 440.915 -668.14208 0 Loop time of 0.025424 on 1 procs for 2 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.14205936 -668.142083369 -668.142083369 Force two-norm initial, final = 1.13269 0.588511 Force max component initial, final = 1.01693 0.482377 Final line search alpha, max atom move = 1.97703e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020333 | 0.020333 | 0.020333 | 0.0 | 79.98 Neigh | 0.0021179 | 0.0021179 | 0.0021179 | 0.0 | 8.33 Comm | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.00218 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4059 -668.10396 -668.10396 398.08254 211.66891 -94.516219 1077.0949 -668.10396 0 4069 -668.11192 -668.11192 328.93685 367.84287 288.71811 330.24957 -668.11192 0 Loop time of 0.03951 on 1 procs for 10 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.103957427 -668.111920451 -668.111920451 Force two-norm initial, final = 1.27872 0.660358 Force max component initial, final = 1.1785 0.40259 Final line search alpha, max atom move = 2.36885e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026743 | 0.026743 | 0.026743 | 0.0 | 67.69 Neigh | 0.0084205 | 0.0084205 | 0.0084205 | 0.0 | 21.31 Comm | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002898 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4069 -668.09287 -668.09287 553.68116 549.24362 356.85953 754.94033 -668.09287 0 4100 -668.1058 -668.1058 89.070018 419.14326 -28.843612 -123.0896 -668.1058 0 4105 -668.10658 -668.10658 83.439236 136.80098 7.0022942 106.51444 -668.10658 0 Loop time of 0.0724308 on 1 procs for 36 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 = -668.092865333 -668.106578489 -668.106578489 Force two-norm initial, final = 1.1147 0.201679 Force max component initial, final = 0.82619 0.14977 Final line search alpha, max atom move = 2.53296e-07 3.79361e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046697 | 0.046697 | 0.046697 | 0.0 | 64.47 Neigh | 0.017924 | 0.017924 | 0.017924 | 0.0 | 24.75 Comm | 0.0027192 | 0.0027192 | 0.0027192 | 0.0 | 3.75 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.07 Other | | 0.005019 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 39 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4105 -668.10059 -668.10059 187.88288 231.64447 29.406369 302.59781 -668.10059 0 4114 -668.10128 -668.10128 220.80049 260.76165 145.85571 255.78411 -668.10128 0 Loop time of 0.0350389 on 1 procs for 9 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.100589261 -668.10127628 -668.10127628 Force two-norm initial, final = 0.426655 0.441929 Force max component initial, final = 0.331288 0.285492 Final line search alpha, max atom move = 4.74787e-08 1.35548e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026201 | 0.026201 | 0.026201 | 0.0 | 74.78 Neigh | 0.0047009 | 0.0047009 | 0.0047009 | 0.0 | 13.42 Comm | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002935 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4114 -668.10308 -668.10308 206.64556 269.06617 125.41058 225.45994 -668.10308 0 4115 -668.10308 -668.10308 206.64556 269.06617 125.41058 225.45994 -668.10308 0 Loop time of 0.02179 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 = -668.10307956 -668.10307956 -668.10307956 Force two-norm initial, final = 0.421486 0.421486 Force max component initial, final = 0.294589 0.294589 Final line search alpha, max atom move = 6.47461e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018091 | 0.018091 | 0.018091 | 0.0 | 83.03 Neigh | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 4.72 Comm | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001988 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4115 -668.11192 -668.11192 76.829696 191.66097 64.062288 -25.234171 -668.11192 0 4116 -668.11192 -668.11192 76.829696 191.66097 64.062288 -25.234171 -668.11192 0 Loop time of 0.0194302 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.111922498 -668.111922498 -668.111922498 Force two-norm initial, final = 0.274902 0.274902 Force max component initial, final = 0.209841 0.209841 Final line search alpha, max atom move = 9.08948e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017058 | 0.017058 | 0.017058 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001794 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4116 -668.12819 -668.12819 -158.50468 33.145491 -35.335814 -473.32371 -668.12819 0 4139 -668.13258 -668.13258 70.229809 148.87387 -20.183299 81.998855 -668.13258 0 Loop time of 0.0587881 on 1 procs for 23 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 = -668.12818557 -668.132577617 -668.132577617 Force two-norm initial, final = 0.590371 0.204657 Force max component initial, final = 0.518222 0.162951 Final line search alpha, max atom move = 1.90185e-07 3.09907e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038654 | 0.038654 | 0.038654 | 0.0 | 65.75 Neigh | 0.01352 | 0.01352 | 0.01352 | 0.0 | 23.00 Comm | 0.0022113 | 0.0022113 | 0.0022113 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.00435 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 28 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4139 -668.16343 -668.16343 -270.94692 -92.195812 -158.63266 -562.01228 -668.16343 0 4149 -668.16478 -668.16478 1.5538666 -1.3162853 -66.986448 72.964333 -668.16478 0 Loop time of 0.0325179 on 1 procs for 10 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 = -668.163434851 -668.164783065 -668.164783065 Force two-norm initial, final = 0.667827 0.138616 Force max component initial, final = 0.615165 0.0798761 Final line search alpha, max atom move = 5.20406e-07 4.1568e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023905 | 0.023905 | 0.023905 | 0.0 | 73.51 Neigh | 0.0050356 | 0.0050356 | 0.0050356 | 0.0 | 15.49 Comm | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.00243 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4149 -668.21015 -668.21015 -407.35471 -292.09294 -221.79101 -708.18019 -668.21015 0 4172 -668.21594 -668.21594 44.325269 4.8698223 0.69661545 127.40937 -668.21594 0 Loop time of 0.0604191 on 1 procs for 23 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 = -668.210148515 -668.215943686 -668.215943686 Force two-norm initial, final = 0.907362 0.15936 Force max component initial, final = 0.775031 0.139452 Final line search alpha, max atom move = 2.74298e-07 3.82514e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038543 | 0.038543 | 0.038543 | 0.0 | 63.79 Neigh | 0.015291 | 0.015291 | 0.015291 | 0.0 | 25.31 Comm | 0.0023253 | 0.0023253 | 0.0023253 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.07 Other | | 0.004216 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 31 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4172 -668.28121 -668.28121 -385.7317 -260.7748 -153.80877 -742.61152 -668.28121 0 4188 -668.28798 -668.28798 -118.67636 -292.50861 -232.58788 169.06742 -668.28798 0 Loop time of 0.0506339 on 1 procs for 16 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 = -668.281212861 -668.287976378 -668.287976378 Force two-norm initial, final = 0.930313 0.462315 Force max component initial, final = 0.812448 0.31989 Final line search alpha, max atom move = 5.20553e-08 1.6652e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034197 | 0.034197 | 0.034197 | 0.0 | 67.54 Neigh | 0.010866 | 0.010866 | 0.010866 | 0.0 | 21.46 Comm | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.10 Other | | 0.003642 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4188 -668.37167 -668.37167 -492.35443 -400.40505 -365.18805 -711.47018 -668.37167 0 4200 -668.37975 -668.37975 207.0986 168.22608 -16.836253 469.90598 -668.37975 0 4201 -668.37975 -668.37975 207.0986 168.22608 -16.836253 469.90598 -668.37975 0 Loop time of 0.045181 on 1 procs for 13 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 = -668.371667906 -668.379745586 -668.379745586 Force two-norm initial, final = 1.03446 0.602103 Force max component initial, final = 0.778184 0.513998 Final line search alpha, max atom move = 1.85541e-08 9.53674e-09 Iterations, force evaluations = 13 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031177 | 0.031177 | 0.031177 | 0.0 | 69.01 Neigh | 0.0090301 | 0.0090301 | 0.0090301 | 0.0 | 19.99 Comm | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 3.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003317 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4201 -668.48088 -668.48088 -77.10102 293.1289 -121.07405 -403.35791 -668.48088 0 4203 -668.48107 -668.48107 285.36307 357.03174 263.49352 235.56394 -668.48107 0 Loop time of 0.0216711 on 1 procs for 2 steps with 116 atoms 110.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.480876575 -668.481074804 -668.481074804 Force two-norm initial, final = 0.600731 0.590325 Force max component initial, final = 0.440972 0.390207 Final line search alpha, max atom move = 2.79674e-08 1.09131e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018251 | 0.018251 | 0.018251 | 0.0 | 84.22 Neigh | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 3.91 Comm | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.32 Other | | 0.001848 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4203 -668.57712 -668.57712 52.971098 552.0916 178.48777 -571.66608 -668.57712 0 4217 -668.59692 -668.59692 190.123 121.51527 34.77404 414.07969 -668.59692 0 Loop time of 0.0405869 on 1 procs for 14 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 = -668.57712186 -668.596921178 -668.596921178 Force two-norm initial, final = 0.97521 0.511317 Force max component initial, final = 0.624891 0.452869 Final line search alpha, max atom move = 4.2117e-08 1.90735e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032257 | 0.032257 | 0.032257 | 0.0 | 79.48 Neigh | 0.0035329 | 0.0035329 | 0.0035329 | 0.0 | 8.70 Comm | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.003451 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4217 -668.69831 -668.69831 -77.200315 262.04139 -25.781121 -467.86122 -668.69831 0 4220 -668.69844 -668.69844 217.52485 240.58336 205.84191 206.14927 -668.69844 0 Loop time of 0.025152 on 1 procs for 3 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 = -668.698307062 -668.69843845 -668.69843845 Force two-norm initial, final = 0.649597 0.498008 Force max component initial, final = 0.511256 0.262819 Final line search alpha, max atom move = 3.62864e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020674 | 0.020674 | 0.020674 | 0.0 | 82.20 Neigh | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 6.09 Comm | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.12 Other | | 0.002164 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4220 -668.7849 -668.7849 -101.08845 200.52122 146.88729 -650.67386 -668.7849 0 4251 -668.8129 -668.8129 124.10243 160.93895 63.234713 148.13362 -668.8129 0 Loop time of 0.0604131 on 1 procs for 31 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.784896893 -668.812898757 -668.812898757 Force two-norm initial, final = 0.905621 0.28657 Force max component initial, final = 0.710945 0.175736 Final line search alpha, max atom move = 1.01061e-07 1.776e-08 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039502 | 0.039502 | 0.039502 | 0.0 | 65.39 Neigh | 0.014604 | 0.014604 | 0.014604 | 0.0 | 24.17 Comm | 0.0021989 | 0.0021989 | 0.0021989 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.09 Other | | 0.004053 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4251 -668.90138 -668.90138 -293.50877 -80.910248 15.848093 -815.46416 -668.90138 0 4271 -668.90823 -668.90823 296.68628 346.48121 394.27918 149.29846 -668.90823 0 Loop time of 0.060478 on 1 procs for 20 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 = -668.901384814 -668.908234906 -668.908234906 Force two-norm initial, final = 0.928328 0.628831 Force max component initial, final = 0.890681 0.430495 Final line search alpha, max atom move = 1.71586e-08 7.38668e-09 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036738 | 0.036738 | 0.036738 | 0.0 | 60.75 Neigh | 0.017215 | 0.017215 | 0.017215 | 0.0 | 28.47 Comm | 0.0023446 | 0.0023446 | 0.0023446 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.07 Other | | 0.004134 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 32 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4271 -668.98648 -668.98648 -157.69642 -55.835878 366.27185 -783.52522 -668.98648 0 4273 -668.98674 -668.98674 431.15424 453.88869 617.24423 222.32979 -668.98674 0 Loop time of 0.01739 on 1 procs for 2 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 = -668.986484004 -668.986741056 -668.986741056 Force two-norm initial, final = 0.965077 0.891418 Force max component initial, final = 0.855517 0.6737 Final line search alpha, max atom move = 9.67314e-09 6.51679e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014852 | 0.014852 | 0.014852 | 0.0 | 85.41 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 3.94 Comm | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001321 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4273 -669.04164 -669.04164 10.711621 -35.506127 612.94217 -545.30118 -669.04164 0 4297 -669.0567 -669.0567 251.74694 238.28713 227.27325 289.68042 -669.0567 0 Loop time of 0.0601611 on 1 procs for 24 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 = -669.04164015 -669.056700208 -669.056700208 Force two-norm initial, final = 0.960766 0.527634 Force max component initial, final = 0.669116 0.316354 Final line search alpha, max atom move = 2.44265e-08 7.72743e-09 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040597 | 0.040597 | 0.040597 | 0.0 | 67.48 Neigh | 0.012696 | 0.012696 | 0.012696 | 0.0 | 21.10 Comm | 0.0021617 | 0.0021617 | 0.0021617 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.07 Other | | 0.004662 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4297 -669.09314 -669.09314 -67.721796 -227.12087 287.23929 -263.28381 -669.09314 0 4300 -669.0934 -669.0934 22.1225 285.78318 -446.01913 226.60345 -669.0934 0 4329 -669.10231 -669.10231 4.0906246 207.16987 92.078587 -286.97658 -669.10231 0 Loop time of 0.0743561 on 1 procs for 32 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.093142405 -669.102313172 -669.102313172 Force two-norm initial, final = 0.538648 0.423161 Force max component initial, final = 0.313497 0.313197 Final line search alpha, max atom move = 6.01874e-08 1.88505e-08 Iterations, force evaluations = 32 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047498 | 0.047498 | 0.047498 | 0.0 | 63.88 Neigh | 0.018236 | 0.018236 | 0.018236 | 0.0 | 24.52 Comm | 0.0029175 | 0.0029175 | 0.0029175 | 0.0 | 3.92 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.08 Other | | 0.005627 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4329 -669.11108 -669.11108 -158.75117 -147.8371 200.77259 -529.18899 -669.11108 0 4331 -669.11115 -669.11115 284.57213 284.66424 475.93599 93.116145 -669.11115 0 Loop time of 0.0238562 on 1 procs for 2 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.111077744 -669.111147118 -669.111147118 Force two-norm initial, final = 0.654899 0.630785 Force max component initial, final = 0.57752 0.519287 Final line search alpha, max atom move = 2.68982e-08 1.39679e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019767 | 0.019767 | 0.019767 | 0.0 | 82.86 Neigh | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 4.39 Comm | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.002285 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4331 -669.09286 -669.09286 307.12526 123.26773 618.31612 179.79194 -669.09286 0 4333 -669.09286 -669.09286 84.259094 -80.853972 358.45048 -24.819225 -669.09286 0 Loop time of 0.0175722 on 1 procs for 2 steps with 116 atoms 113.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.092855275 -669.092861902 -669.092861902 Force two-norm initial, final = 0.730975 0.428977 Force max component initial, final = 0.674681 0.391136 Final line search alpha, max atom move = 4.87643e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015614 | 0.015614 | 0.015614 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.13 Other | | 0.001467 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4333 -669.04853 -669.04853 426.54528 101.57557 622.48251 555.57775 -669.04853 0 4334 -669.04853 -669.04853 426.54528 101.57557 622.48251 555.57775 -669.04853 0 Loop time of 0.0253451 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 = -669.048530539 -669.048530539 -669.048530539 Force two-norm initial, final = 0.9442 0.9442 Force max component initial, final = 0.67928 0.67928 Final line search alpha, max atom move = 7.01974e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021202 | 0.021202 | 0.021202 | 0.0 | 83.65 Neigh | 0.001013 | 0.001013 | 0.001013 | 0.0 | 4.00 Comm | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.13 Other | | 0.002338 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4334 -669.00201 -669.00201 630.01038 126.99211 787.67076 975.36826 -669.00201 0 4349 -669.00736 -669.00736 163.14778 39.396666 449.05415 0.99252195 -669.00736 0 Loop time of 0.0389628 on 1 procs for 15 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 = -669.002010123 -669.0073634 -669.0073634 Force two-norm initial, final = 1.41633 0.506064 Force max component initial, final = 1.06436 0.490134 Final line search alpha, max atom move = 3.53753e-08 1.73386e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029396 | 0.029396 | 0.029396 | 0.0 | 75.45 Neigh | 0.0051548 | 0.0051548 | 0.0051548 | 0.0 | 13.23 Comm | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.003104 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4349 -668.95307 -668.95307 472.35196 205.80883 608.92791 602.31913 -668.95307 0 4351 -668.95307 -668.95307 -136.88675 -349.1118 -29.571378 -31.977069 -668.95307 0 Loop time of 0.0248969 on 1 procs for 2 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 = -668.953065557 -668.953068304 -668.953068304 Force two-norm initial, final = 0.992506 0.45642 Force max component initial, final = 0.664623 0.381114 Final line search alpha, max atom move = 6.00143e-08 2.28723e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02101 | 0.02101 | 0.02101 | 0.0 | 84.39 Neigh | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 4.08 Comm | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.002154 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4351 -668.89584 -668.89584 211.32957 -176.14685 140.70951 669.42604 -668.89584 0 4368 -668.90396 -668.90396 33.7392 136.32478 14.559792 -49.666974 -668.90396 0 Loop time of 0.04126 on 1 procs for 17 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 = -668.895838098 -668.903964984 -668.903964984 Force two-norm initial, final = 0.875266 0.19169 Force max component initial, final = 0.730814 0.148884 Final line search alpha, max atom move = 2.36068e-07 3.51467e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030569 | 0.030569 | 0.030569 | 0.0 | 74.09 Neigh | 0.0061269 | 0.0061269 | 0.0061269 | 0.0 | 14.85 Comm | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.12 Other | | 0.003156 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4368 -668.855 -668.855 353.35408 242.2902 172.39295 645.37907 -668.855 0 4370 -668.85501 -668.85501 129.4166 30.489633 -32.429114 390.18928 -668.85501 0 Loop time of 0.024982 on 1 procs for 2 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 = -668.854997576 -668.855008601 -668.855008601 Force two-norm initial, final = 0.810809 0.489354 Force max component initial, final = 0.704652 0.426038 Final line search alpha, max atom move = 4.47694e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020216 | 0.020216 | 0.020216 | 0.0 | 80.92 Neigh | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 7.33 Comm | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002139 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4370 -668.81242 -668.81242 407.23593 40.528432 121.45855 1059.7208 -668.81242 0 4388 -668.82055 -668.82055 180.46058 111.73222 131.28579 298.36374 -668.82055 0 Loop time of 0.0496118 on 1 procs for 18 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 = -668.812416156 -668.820550082 -668.820550082 Force two-norm initial, final = 1.22101 0.397337 Force max component initial, final = 1.15714 0.325702 Final line search alpha, max atom move = 5.85611e-08 1.90735e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032147 | 0.032147 | 0.032147 | 0.0 | 64.80 Neigh | 0.012331 | 0.012331 | 0.012331 | 0.0 | 24.86 Comm | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003252 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 28 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4388 -668.79068 -668.79068 413.74029 88.864668 257.41871 894.93749 -668.79068 0 4400 -668.79326 -668.79326 -112.18391 -246.91366 -221.33288 131.69482 -668.79326 0 4407 -668.79431 -668.79431 137.86661 178.75652 141.67995 93.163369 -668.79431 0 Loop time of 0.0591421 on 1 procs for 19 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 = -668.790681261 -668.794312971 -668.794312971 Force two-norm initial, final = 1.04264 0.290969 Force max component initial, final = 0.977365 0.195284 Final line search alpha, max atom move = 9.76703e-08 1.90735e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036641 | 0.036641 | 0.036641 | 0.0 | 61.95 Neigh | 0.01596 | 0.01596 | 0.01596 | 0.0 | 26.99 Comm | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 3.85 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.09 Other | | 0.004195 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 30 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4407 -668.7764 -668.7764 331.13661 165.71404 227.34796 600.34782 -668.7764 0 4408 -668.7764 -668.7764 331.13661 165.71404 227.34796 600.34782 -668.7764 0 Loop time of 0.024446 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 = -668.77640177 -668.77640177 -668.77640177 Force two-norm initial, final = 0.742365 0.742365 Force max component initial, final = 0.65574 0.65574 Final line search alpha, max atom move = 1.45435e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020294 | 0.020294 | 0.020294 | 0.0 | 83.02 Neigh | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 4.58 Comm | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.002266 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4408 -668.76948 -668.76948 487.30095 187.14032 261.59483 1013.1677 -668.76948 0 4409 -668.76948 -668.76948 487.30095 187.14032 261.59483 1013.1677 -668.76948 0 Loop time of 0.020947 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 = -668.769484514 -668.769484514 -668.769484514 Force two-norm initial, final = 1.17908 1.17908 Force max component initial, final = 1.10665 1.10665 Final line search alpha, max atom move = 8.61768e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017383 | 0.017383 | 0.017383 | 0.0 | 82.99 Neigh | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 4.99 Comm | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001882 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4409 -668.774 -668.774 599.83458 249.9737 241.01941 1308.5106 -668.774 0 4412 -668.77415 -668.77415 258.0029 241.19804 234.8568 297.95386 -668.77415 0 Loop time of 0.026808 on 1 procs for 3 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 = -668.774001192 -668.774154562 -668.774154562 Force two-norm initial, final = 1.49562 0.539436 Force max component initial, final = 1.42924 0.325326 Final line search alpha, max atom move = 3.14657e-08 1.02366e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02051 | 0.02051 | 0.02051 | 0.0 | 76.51 Neigh | 0.0031621 | 0.0031621 | 0.0031621 | 0.0 | 11.80 Comm | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.06 Other | | 0.002227 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4412 -668.78992 -668.78992 317.61086 324.47988 165.94414 462.40856 -668.78992 0 4458 -668.78993 -668.78993 254.19131 260.7657 107.38965 394.41857 -668.78993 0 Loop time of 0.171473 on 1 procs for 46 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 = -668.789921495 -668.789930976 -668.789930976 Force two-norm initial, final = 0.679475 0.57325 Force max component initial, final = 0.505141 0.430873 Final line search alpha, max atom move = 2.21335e-08 9.53674e-09 Iterations, force evaluations = 46 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10924 | 0.10924 | 0.10924 | 0.0 | 63.71 Neigh | 0.042835 | 0.042835 | 0.042835 | 0.0 | 24.98 Comm | 0.0068364 | 0.0068364 | 0.0068364 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.09 Other | | 0.01241 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 92 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4458 -668.81569 -668.81569 250.0635 323.05991 7.3001522 419.83044 -668.81569 0 4460 -668.81569 -668.81569 233.67204 305.92734 -6.5681342 401.65692 -668.81569 0 Loop time of 0.0261831 on 1 procs for 2 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 = -668.815687155 -668.815689803 -668.815689803 Force two-norm initial, final = 0.611163 0.585526 Force max component initial, final = 0.458639 0.438786 Final line search alpha, max atom move = 2.17344e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020906 | 0.020906 | 0.020906 | 0.0 | 79.85 Neigh | 0.0021846 | 0.0021846 | 0.0021846 | 0.0 | 8.34 Comm | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002227 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4460 -668.84968 -668.84968 150.43845 287.21089 -118.0856 282.19006 -668.84968 0 4461 -668.84968 -668.84968 150.43845 287.21089 -118.0856 282.19006 -668.84968 0 Loop time of 0.0232539 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 = -668.849684611 -668.849684611 -668.849684611 Force two-norm initial, final = 0.490576 0.490576 Force max component initial, final = 0.313762 0.313762 Final line search alpha, max atom move = 3.03948e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019339 | 0.019339 | 0.019339 | 0.0 | 83.16 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 4.73 Comm | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.13 Other | | 0.002076 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4461 -668.88944 -668.88944 -15.870441 146.27893 -223.22979 29.339539 -668.88944 0 4463 -668.88948 -668.88948 113.34034 74.217885 172.46054 93.342606 -668.88948 0 Loop time of 0.0196979 on 1 procs for 2 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 = -668.889443738 -668.889479459 -668.889479459 Force two-norm initial, final = 0.35588 0.303825 Force max component initial, final = 0.243866 0.188435 Final line search alpha, max atom move = 1.03493e-07 1.95017e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017345 | 0.017345 | 0.017345 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.13 Other | | 0.001766 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4463 -668.93152 -668.93152 -109.92063 -158.06895 76.994911 -248.68786 -668.93152 0 4473 -668.93478 -668.93478 149.24389 184.66482 92.798709 170.26816 -668.93478 0 Loop time of 0.0284731 on 1 procs for 10 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.931520783 -668.934782164 -668.934782164 Force two-norm initial, final = 0.440878 0.308686 Force max component initial, final = 0.271665 0.201728 Final line search alpha, max atom move = 1.21658e-07 2.45418e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023767 | 0.023767 | 0.023767 | 0.0 | 83.47 Neigh | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 4.92 Comm | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.12 Other | | 0.00244 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4473 -668.97655 -668.97655 -65.772115 -8.7433662 -5.8728549 -182.70012 -668.97655 0 4475 -668.97658 -668.97658 115.47976 145.53451 146.61523 54.289543 -668.97658 0 Loop time of 0.023145 on 1 procs for 2 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.976554294 -668.976575989 -668.976575989 Force two-norm initial, final = 0.24033 0.268691 Force max component initial, final = 0.199556 0.160132 Final line search alpha, max atom move = 1.06938e-07 1.71242e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018282 | 0.018282 | 0.018282 | 0.0 | 78.99 Neigh | 0.002182 | 0.002182 | 0.002182 | 0.0 | 9.43 Comm | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001919 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4475 -669.00945 -669.00945 -28.52108 87.448268 45.140667 -218.15218 -669.00945 0 4477 -669.00951 -669.00951 170.59808 140.52889 145.77932 225.48603 -669.00951 0 Loop time of 0.020092 on 1 procs for 2 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.009452947 -669.009513905 -669.009513905 Force two-norm initial, final = 0.337895 0.393296 Force max component initial, final = 0.238263 0.246302 Final line search alpha, max atom move = 6.93395e-08 1.70784e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016656 | 0.016656 | 0.016656 | 0.0 | 82.90 Neigh | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 5.19 Comm | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.001797 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4477 -669.02712 -669.02712 129.49398 255.27696 45.370692 87.834294 -669.02712 0 4478 -669.02712 -669.02712 129.49398 255.27696 45.370692 87.834294 -669.02712 0 Loop time of 0.0155332 on 1 procs for 1 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.027119588 -669.027119588 -669.027119588 Force two-norm initial, final = 0.390721 0.390721 Force max component initial, final = 0.27879 0.27879 Final line search alpha, max atom move = 6.84153e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013787 | 0.013787 | 0.013787 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.0013 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4478 -669.02413 -669.02413 196.35436 517.06715 -37.873167 109.86911 -669.02413 0 4488 -669.02652 -669.02652 -60.411775 -28.824066 -95.49477 -56.916488 -669.02652 0 Loop time of 0.0271969 on 1 procs for 10 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.024132368 -669.026515394 -669.026515394 Force two-norm initial, final = 0.623494 0.144139 Force max component initial, final = 0.564693 0.104313 Final line search alpha, max atom move = 7.00624e-07 7.30844e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023933 | 0.023933 | 0.023933 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.12 Other | | 0.002499 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4488 -668.99841 -668.99841 98.833975 319.24032 -150.19036 127.45196 -668.99841 0 4491 -668.99845 -668.99845 125.03014 136.75569 117.64025 120.69447 -668.99845 0 Loop time of 0.016191 on 1 procs for 3 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.998406737 -668.998450892 -668.998450892 Force two-norm initial, final = 0.427986 0.266575 Force max component initial, final = 0.348666 0.149336 Final line search alpha, max atom move = 1.52115e-07 2.27163e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014469 | 0.014469 | 0.014469 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001284 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4491 -668.94548 -668.94548 343.44081 478.84155 99.046856 452.43403 -668.94548 0 4492 -668.94548 -668.94548 343.44081 478.84155 99.046856 452.43403 -668.94548 0 Loop time of 0.0193 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 = -668.945475436 -668.945475436 -668.945475436 Force two-norm initial, final = 0.772791 0.772791 Force max component initial, final = 0.522974 0.522974 Final line search alpha, max atom move = 1.82356e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016418 | 0.016418 | 0.016418 | 0.0 | 85.07 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 3.76 Comm | 0.000561 | 0.000561 | 0.000561 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001577 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4492 -668.86951 -668.86951 577.778 727.7925 103.6107 901.93078 -668.86951 0 4500 -668.87705 -668.87705 35.365326 108.43926 29.815386 -32.158665 -668.87705 0 4513 -668.87874 -668.87874 47.914487 3.5136492 19.113023 121.11679 -668.87874 0 Loop time of 0.049011 on 1 procs for 21 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.869506795 -668.878737586 -668.878737586 Force two-norm initial, final = 1.35093 0.16415 Force max component initial, final = 0.985056 0.132284 Final line search alpha, max atom move = 2.88371e-07 3.8147e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033936 | 0.033936 | 0.033936 | 0.0 | 69.24 Neigh | 0.0096188 | 0.0096188 | 0.0096188 | 0.0 | 19.63 Comm | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 3.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.08 Other | | 0.003635 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4513 -668.79189 -668.79189 252.21275 101.07572 35.543586 620.01894 -668.79189 0 4514 -668.79189 -668.79189 252.21275 101.07572 35.543586 620.01894 -668.79189 0 Loop time of 0.0206311 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 = -668.791889726 -668.791889726 -668.791889726 Force two-norm initial, final = 0.71341 0.71341 Force max component initial, final = 0.677354 0.677354 Final line search alpha, max atom move = 1.40794e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017205 | 0.017205 | 0.017205 | 0.0 | 83.39 Neigh | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 5.03 Comm | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001739 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4514 -668.68784 -668.68784 410.37601 14.069422 46.598861 1170.4597 -668.68784 0 4530 -668.6965 -668.6965 114.44304 72.815341 76.297834 194.21594 -668.6965 0 Loop time of 0.0481708 on 1 procs for 16 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.687837564 -668.69649753 -668.69649753 Force two-norm initial, final = 1.34907 0.270962 Force max component initial, final = 1.2787 0.212111 Final line search alpha, max atom move = 8.99221e-08 1.90735e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032464 | 0.032464 | 0.032464 | 0.0 | 67.39 Neigh | 0.010214 | 0.010214 | 0.010214 | 0.0 | 21.20 Comm | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003686 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4530 -668.58534 -668.58534 225.74918 -163.67024 85.337703 755.58009 -668.58534 0 4560 -668.59281 -668.59281 46.888116 43.901732 1.9502759 94.812341 -668.59281 0 Loop time of 0.0723312 on 1 procs for 30 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.585338177 -668.592805507 -668.592805507 Force two-norm initial, final = 0.919063 0.125809 Force max component initial, final = 0.825611 0.103579 Final line search alpha, max atom move = 5.83191e-07 6.04066e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051567 | 0.051567 | 0.051567 | 0.0 | 71.29 Neigh | 0.01427 | 0.01427 | 0.01427 | 0.0 | 19.73 Comm | 0.0022786 | 0.0022786 | 0.0022786 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.07 Other | | 0.004163 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 33 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4560 -668.479 -668.479 163.20199 -221.53586 22.114707 689.02713 -668.479 0 4563 -668.47912 -668.47912 166.75251 111.20478 160.64765 228.40511 -668.47912 0 Loop time of 0.0288131 on 1 procs for 3 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 = -668.478997312 -668.479122551 -668.479122551 Force two-norm initial, final = 0.837004 0.424695 Force max component initial, final = 0.753016 0.24954 Final line search alpha, max atom move = 4.63886e-08 1.15758e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023199 | 0.023199 | 0.023199 | 0.0 | 80.51 Neigh | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 7.62 Comm | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.11 Other | | 0.002533 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4563 -668.36131 -668.36131 357.84367 -42.16089 203.07502 912.61688 -668.36131 0 4598 -668.37619 -668.37619 100.87118 217.65628 216.82266 -131.8654 -668.37619 0 Loop time of 0.080137 on 1 procs for 35 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 = -668.361305422 -668.376186424 -668.376186424 Force two-norm initial, final = 1.16141 0.374935 Force max component initial, final = 0.997377 0.238004 Final line search alpha, max atom move = 6.80171e-08 1.61883e-08 Iterations, force evaluations = 35 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050913 | 0.050913 | 0.050913 | 0.0 | 63.53 Neigh | 0.020221 | 0.020221 | 0.020221 | 0.0 | 25.23 Comm | 0.0030191 | 0.0030191 | 0.0030191 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.08 Other | | 0.005918 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 38 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4598 -668.27595 -668.27595 415.49259 319.97342 298.88111 627.62323 -668.27595 0 4599 -668.27595 -668.27595 415.49259 319.97342 298.88111 627.62323 -668.27595 0 Loop time of 0.021244 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 = -668.275946957 -668.275946957 -668.275946957 Force two-norm initial, final = 0.900177 0.900177 Force max component initial, final = 0.686103 0.686103 Final line search alpha, max atom move = 1.38999e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017672 | 0.017672 | 0.017672 | 0.0 | 83.18 Neigh | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 5.22 Comm | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001836 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4599 -668.18724 -668.18724 806.38961 575.38823 411.69834 1432.0823 -668.18724 0 4600 -668.18742 -668.18742 -396.17938 -576.87078 -697.90524 86.23787 -668.18742 0 4637 -668.21328 -668.21328 106.59758 80.08595 135.38339 104.3234 -668.21328 0 Loop time of 0.077636 on 1 procs for 38 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.187243276 -668.213282378 -668.213282378 Force two-norm initial, final = 1.85265 0.226219 Force max component initial, final = 1.56552 0.14811 Final line search alpha, max atom move = 1.57486e-07 2.33252e-08 Iterations, force evaluations = 38 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046341 | 0.046341 | 0.046341 | 0.0 | 59.69 Neigh | 0.023342 | 0.023342 | 0.023342 | 0.0 | 30.07 Comm | 0.0029643 | 0.0029643 | 0.0029643 | 0.0 | 3.82 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.08 Other | | 0.004912 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 47 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4637 -668.15974 -668.15974 482.6788 367.8868 254.99156 825.15803 -668.15974 0 4647 -668.16174 -668.16174 142.93383 120.92743 70.507698 237.36636 -668.16174 0 Loop time of 0.0403099 on 1 procs for 10 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 = -668.159742534 -668.161740475 -668.161740475 Force two-norm initial, final = 1.04864 0.327296 Force max component initial, final = 0.902616 0.259643 Final line search alpha, max atom move = 7.34604e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029635 | 0.029635 | 0.029635 | 0.0 | 73.52 Neigh | 0.0060079 | 0.0060079 | 0.0060079 | 0.0 | 14.90 Comm | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.00326 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 11 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4647 -668.12589 -668.12589 445.00715 348.73656 171.03942 815.24545 -668.12589 0 4658 -668.12873 -668.12873 84.470407 0.26069212 5.5891504 247.56138 -668.12873 0 Loop time of 0.039494 on 1 procs for 11 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 = -668.125886786 -668.128732903 -668.128732903 Force two-norm initial, final = 1.00266 0.317582 Force max component initial, final = 0.891955 0.270851 Final line search alpha, max atom move = 1.00548e-07 2.72335e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027563 | 0.027563 | 0.027563 | 0.0 | 69.79 Neigh | 0.007406 | 0.007406 | 0.007406 | 0.0 | 18.75 Comm | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.003075 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4658 -668.10901 -668.10901 282.82336 148.39718 66.060289 634.0126 -668.10901 0 4661 -668.10905 -668.10905 31.463608 41.695627 42.851153 9.8440455 -668.10905 0 Loop time of 0.0261719 on 1 procs for 3 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 = -668.109005876 -668.109048123 -668.109048123 Force two-norm initial, final = 0.730132 0.156452 Force max component initial, final = 0.693857 0.0469065 Final line search alpha, max atom move = 2.93206e-07 1.37533e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020748 | 0.020748 | 0.020748 | 0.0 | 79.28 Neigh | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 9.19 Comm | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.002147 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4661 -668.1009 -668.1009 126.22163 119.31978 61.802584 197.54253 -668.1009 0 4664 -668.10094 -668.10094 140.79216 163.45002 268.31506 -9.388611 -668.10094 0 Loop time of 0.0300291 on 1 procs for 3 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.10089559 -668.100940965 -668.100940965 Force two-norm initial, final = 0.306277 0.378575 Force max component initial, final = 0.21621 0.293711 Final line search alpha, max atom move = 7.03161e-08 2.06526e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023194 | 0.023194 | 0.023194 | 0.0 | 77.24 Neigh | 0.0031261 | 0.0031261 | 0.0031261 | 0.0 | 10.41 Comm | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002687 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4664 -668.10428 -668.10428 128.09691 174.66344 244.59842 -34.971116 -668.10428 0 4665 -668.10428 -668.10428 128.09691 174.66344 244.59842 -34.971116 -668.10428 0 Loop time of 0.0158739 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 = -668.104275554 -668.104275554 -668.104275554 Force two-norm initial, final = 0.364873 0.364873 Force max component initial, final = 0.267714 0.267714 Final line search alpha, max atom move = 7.12458e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014021 | 0.014021 | 0.014021 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001384 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4665 -668.11887 -668.11887 5.3764732 115.01423 177.97668 -276.86149 -668.11887 0 4689 -668.12613 -668.12613 148.13901 335.20441 -14.072726 123.28534 -668.12613 0 Loop time of 0.052268 on 1 procs for 24 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 = -668.11887399 -668.126134685 -668.126134685 Force two-norm initial, final = 0.406803 0.398075 Force max component initial, final = 0.303026 0.366918 Final line search alpha, max atom move = 4.97543e-08 1.82558e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037397 | 0.037397 | 0.037397 | 0.0 | 71.55 Neigh | 0.0088034 | 0.0088034 | 0.0088034 | 0.0 | 16.84 Comm | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.09 Other | | 0.004155 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4689 -668.14992 -668.14992 -81.590594 193.76905 -116.26885 -322.27198 -668.14992 0 4699 -668.15105 -668.15105 62.070283 54.803927 49.055412 82.351512 -668.15105 0 Loop time of 0.038023 on 1 procs for 10 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.149917526 -668.151049624 -668.151049624 Force two-norm initial, final = 0.456831 0.141646 Force max component initial, final = 0.352733 0.0901452 Final line search alpha, max atom move = 3.08828e-07 2.78394e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026187 | 0.026187 | 0.026187 | 0.0 | 68.87 Neigh | 0.0076361 | 0.0076361 | 0.0076361 | 0.0 | 20.08 Comm | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.002807 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4699 -668.18684 -668.18684 -263.83334 -167.01363 -83.280357 -541.20604 -668.18684 0 4700 -668.18689 -668.18689 143.195 216.00253 278.64551 -65.063041 -668.18689 0 4717 -668.19003 -668.19003 62.216906 70.216275 71.916982 44.51746 -668.19003 0 Loop time of 0.0508161 on 1 procs for 18 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.186837354 -668.190028402 -668.190028402 Force two-norm initial, final = 0.663824 0.139465 Force max component initial, final = 0.592301 0.078685 Final line search alpha, max atom move = 4.84806e-07 3.8147e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031093 | 0.031093 | 0.031093 | 0.0 | 61.19 Neigh | 0.014407 | 0.014407 | 0.014407 | 0.0 | 28.35 Comm | 0.002008 | 0.002008 | 0.002008 | 0.0 | 3.95 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.03 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003251 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 30 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4717 -668.2418 -668.2418 -336.95187 -210.04095 -75.65927 -725.15538 -668.2418 0 4726 -668.24559 -668.24559 130.59035 143.85554 141.35988 106.55563 -668.24559 0 Loop time of 0.0381179 on 1 procs for 9 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 = -668.241798888 -668.245594149 -668.245594149 Force two-norm initial, final = 0.870114 0.283452 Force max component initial, final = 0.793439 0.157359 Final line search alpha, max atom move = 9.53909e-08 1.50106e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027219 | 0.027219 | 0.027219 | 0.0 | 71.41 Neigh | 0.006526 | 0.006526 | 0.006526 | 0.0 | 17.12 Comm | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002978 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4726 -668.31569 -668.31569 -279.72744 -103.99739 7.9588321 -743.14376 -668.31569 0 4739 -668.32195 -668.32195 23.391697 4.8410593 21.864069 43.469962 -668.32195 0 Loop time of 0.0439172 on 1 procs for 13 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.31569268 -668.321951736 -668.321951736 Force two-norm initial, final = 0.869918 0.161909 Force max component initial, final = 0.812893 0.0475586 Final line search alpha, max atom move = 4.01052e-07 1.90735e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030109 | 0.030109 | 0.030109 | 0.0 | 68.56 Neigh | 0.0088465 | 0.0088465 | 0.0088465 | 0.0 | 20.14 Comm | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.10 Other | | 0.00333 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4739 -668.40927 -668.40927 -324.83172 -79.909094 -80.691707 -813.89435 -668.40927 0 4767 -668.42107 -668.42107 353.55252 478.93394 466.55531 115.1683 -668.42107 0 Loop time of 0.0663199 on 1 procs for 28 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.409268125 -668.421069789 -668.421069789 Force two-norm initial, final = 0.945702 0.744955 Force max component initial, final = 0.890052 0.523498 Final line search alpha, max atom move = 1.82173e-08 9.53674e-09 Iterations, force evaluations = 28 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045218 | 0.045218 | 0.045218 | 0.0 | 68.18 Neigh | 0.01361 | 0.01361 | 0.01361 | 0.0 | 20.52 Comm | 0.0024073 | 0.0024073 | 0.0024073 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.09 Other | | 0.005027 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4767 -668.52133 -668.52133 101.52587 615.31218 402.54402 -713.27859 -668.52133 0 4771 -668.52213 -668.52213 341.92417 512.67869 556.56763 -43.4738 -668.52213 0 Loop time of 0.024956 on 1 procs for 4 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 = -668.521331805 -668.522126233 -668.522126233 Force two-norm initial, final = 1.14882 0.864392 Force max component initial, final = 0.779664 0.608299 Final line search alpha, max atom move = 1.55079e-08 9.43343e-09 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01807 | 0.01807 | 0.01807 | 0.0 | 72.41 Neigh | 0.0042012 | 0.0042012 | 0.0042012 | 0.0 | 16.83 Comm | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.00181 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4771 -668.61646 -668.61646 136.6157 706.93227 514.13373 -811.2189 -668.61646 0 4791 -668.63403 -668.63403 153.18241 456.89452 -130.21185 132.86456 -668.63403 0 Loop time of 0.051384 on 1 procs for 20 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.616455142 -668.634030378 -668.634030378 Force two-norm initial, final = 1.38788 0.553268 Force max component initial, final = 0.886633 0.499158 Final line search alpha, max atom move = 3.82113e-08 1.90735e-08 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039793 | 0.039793 | 0.039793 | 0.0 | 77.44 Neigh | 0.005497 | 0.005497 | 0.005497 | 0.0 | 10.70 Comm | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.11 Other | | 0.004378 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4791 -668.7288 -668.7288 -90.841287 575.11121 -159.13452 -688.50055 -668.7288 0 4800 -668.73456 -668.73456 -30.843493 -136.31056 121.4319 -77.651813 -668.73456 0 4815 -668.73813 -668.73813 185.8405 -26.990328 454.18781 130.32402 -668.73813 0 Loop time of 0.0577931 on 1 procs for 24 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.728795563 -668.738128586 -668.738128586 Force two-norm initial, final = 1.05208 0.539285 Force max component initial, final = 0.752349 0.496363 Final line search alpha, max atom move = 2.24497e-08 1.11432e-08 Iterations, force evaluations = 24 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043679 | 0.043679 | 0.043679 | 0.0 | 75.58 Neigh | 0.0072777 | 0.0072777 | 0.0072777 | 0.0 | 12.59 Comm | 0.0019095 | 0.0019095 | 0.0019095 | 0.0 | 3.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.09 Other | | 0.004852 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4815 -668.82949 -668.82949 -139.78538 -88.843676 428.43938 -758.95183 -668.82949 0 4848 -668.83683 -668.83683 262.87222 231.07399 285.67516 271.86752 -668.83683 0 Loop time of 0.071918 on 1 procs for 33 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.8294947 -668.836832527 -668.836832527 Force two-norm initial, final = 0.987962 0.506066 Force max component initial, final = 0.829115 0.311917 Final line search alpha, max atom move = 2.46054e-08 7.67486e-09 Iterations, force evaluations = 33 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050168 | 0.050168 | 0.050168 | 0.0 | 69.76 Neigh | 0.013182 | 0.013182 | 0.013182 | 0.0 | 18.33 Comm | 0.0026088 | 0.0026088 | 0.0026088 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.005898 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4848 -668.91679 -668.91679 -123.35741 -18.744012 263.99132 -615.31953 -668.91679 0 4879 -668.92505 -668.92505 1.5534779 38.447458 -53.711057 19.924033 -668.92505 0 Loop time of 0.062191 on 1 procs for 31 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.916790589 -668.925054328 -668.925054328 Force two-norm initial, final = 0.782581 0.127933 Force max component initial, final = 0.672044 0.0586383 Final line search alpha, max atom move = 3.88923e-07 2.28058e-08 Iterations, force evaluations = 31 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042144 | 0.042144 | 0.042144 | 0.0 | 67.76 Neigh | 0.013353 | 0.013353 | 0.013353 | 0.0 | 21.47 Comm | 0.0023022 | 0.0023022 | 0.0023022 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.004338 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4879 -668.99206 -668.99206 -401.07211 -341.06972 -51.078811 -811.0678 -668.99206 0 4887 -668.99527 -668.99527 -166.84967 -89.770215 -63.050235 -347.72856 -668.99527 0 Loop time of 0.036067 on 1 procs for 8 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 = -668.992063309 -668.99527129 -668.99527129 Force two-norm initial, final = 1.00092 0.423025 Force max component initial, final = 0.885704 0.379764 Final line search alpha, max atom move = 8.09536e-08 3.07432e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026396 | 0.026396 | 0.026396 | 0.0 | 73.19 Neigh | 0.0054293 | 0.0054293 | 0.0054293 | 0.0 | 15.05 Comm | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002986 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4887 -669.0414 -669.0414 -515.2304 -515.15546 -18.791675 -1011.7441 -669.0414 0 4900 -669.04706 -669.04706 -81.727202 -56.868914 -88.25899 -100.0537 -669.04706 0 Loop time of 0.038821 on 1 procs for 13 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 = -669.041399831 -669.047058717 -669.047058717 Force two-norm initial, final = 1.26938 0.2308 Force max component initial, final = 1.10471 0.109273 Final line search alpha, max atom move = 2.57001e-07 2.80833e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03015 | 0.03015 | 0.03015 | 0.0 | 77.66 Neigh | 0.0041323 | 0.0041323 | 0.0041323 | 0.0 | 10.64 Comm | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.003265 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4900 -669.07028 -669.07028 -321.34355 -442.31204 11.495528 -533.21413 -669.07028 0 4927 -669.08124 -669.08124 208.0693 315.64409 131.13138 177.43243 -669.08124 0 Loop time of 0.0660779 on 1 procs for 27 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 = -669.070278573 -669.081236233 -669.081236233 Force two-norm initial, final = 0.779569 0.440888 Force max component initial, final = 0.58208 0.344546 Final line search alpha, max atom move = 5.53584e-08 1.90735e-08 Iterations, force evaluations = 27 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048493 | 0.048493 | 0.048493 | 0.0 | 73.39 Neigh | 0.0099413 | 0.0099413 | 0.0099413 | 0.0 | 15.04 Comm | 0.0022502 | 0.0022502 | 0.0022502 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.11 Other | | 0.005321 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4927 -669.07842 -669.07842 118.38012 38.654865 272.66934 43.816153 -669.07842 0 4928 -669.07842 -669.07842 118.38012 38.654865 272.66934 43.816153 -669.07842 0 Loop time of 0.0214341 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 = -669.078421682 -669.078421682 -669.078421682 Force two-norm initial, final = 0.3333 0.3333 Force max component initial, final = 0.297581 0.297581 Final line search alpha, max atom move = 6.40951e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018689 | 0.018689 | 0.018689 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.002114 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4928 -669.05112 -669.05112 184.65547 -79.355358 427.19103 206.13074 -669.05112 0 4930 -669.05112 -669.05112 -195.95795 -373.86665 -35.467615 -178.53959 -669.05112 0 Loop time of 0.0239341 on 1 procs for 2 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.051117642 -669.051123747 -669.051123747 Force two-norm initial, final = 0.534776 0.465232 Force max component initial, final = 0.46622 0.408088 Final line search alpha, max atom move = 3.9861e-08 1.62668e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020869 | 0.020869 | 0.020869 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.002343 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4930 -669.0038 -669.0038 138.14797 -192.08217 175.08789 431.43818 -669.0038 0 4931 -669.0038 -669.0038 138.14797 -192.08217 175.08789 431.43818 -669.0038 0 Loop time of 0.024339 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 = -669.003803216 -669.003803216 -669.003803216 Force two-norm initial, final = 0.575604 0.575604 Force max component initial, final = 0.47092 0.47092 Final line search alpha, max atom move = 2.02513e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020261 | 0.020261 | 0.020261 | 0.0 | 83.24 Neigh | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 4.26 Comm | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002309 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4931 -668.95031 -668.95031 348.10083 -172.64051 326.1323 890.81071 -668.95031 0 4932 -668.95031 -668.95031 348.10083 -172.64051 326.1323 890.81071 -668.95031 0 Loop time of 0.0243819 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 = -668.950313975 -668.950313975 -668.950313975 Force two-norm initial, final = 1.09603 1.09603 Force max component initial, final = 0.972331 0.972331 Final line search alpha, max atom move = 9.80812e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020242 | 0.020242 | 0.020242 | 0.0 | 83.02 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 4.33 Comm | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.12 Other | | 0.002327 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4932 -668.88726 -668.88726 636.0365 -66.650976 458.94545 1515.815 -668.88726 0 4948 -668.89678 -668.89678 161.65117 192.29035 186.99442 105.66876 -668.89678 0 Loop time of 0.0566959 on 1 procs for 16 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.887262594 -668.89677587 -668.89677587 Force two-norm initial, final = 1.79642 0.375518 Force max component initial, final = 1.65453 0.210022 Final line search alpha, max atom move = 4.59818e-08 9.65717e-09 Iterations, force evaluations = 16 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038286 | 0.038286 | 0.038286 | 0.0 | 67.53 Neigh | 0.012043 | 0.012043 | 0.012043 | 0.0 | 21.24 Comm | 0.0020618 | 0.0020618 | 0.0020618 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.09 Other | | 0.004254 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4948 -668.84035 -668.84035 467.31171 344.07492 287.00534 770.85486 -668.84035 0 4950 -668.84037 -668.84037 224.28592 111.49094 59.51498 501.85185 -668.84037 0 Loop time of 0.0265331 on 1 procs for 2 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 = -668.840353485 -668.840374089 -668.840374089 Force two-norm initial, final = 0.996792 0.604432 Force max component initial, final = 0.841616 0.547941 Final line search alpha, max atom move = 1.74047e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021242 | 0.021242 | 0.021242 | 0.0 | 80.06 Neigh | 0.002183 | 0.002183 | 0.002183 | 0.0 | 8.23 Comm | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.07 Other | | 0.002286 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4950 -668.78815 -668.78815 502.80124 178.9054 159.6659 1169.8324 -668.78815 0 4954 -668.78843 -668.78843 166.13869 185.21088 180.27941 132.92579 -668.78843 0 Loop time of 0.0285971 on 1 procs for 4 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 = -668.788146473 -668.788429864 -668.788429864 Force two-norm initial, final = 1.34315 0.451058 Force max component initial, final = 1.27733 0.202295 Final line search alpha, max atom move = 4.71429e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022714 | 0.022714 | 0.022714 | 0.0 | 79.43 Neigh | 0.0024521 | 0.0024521 | 0.0024521 | 0.0 | 8.57 Comm | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.00247 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4954 -668.7443 -668.7443 404.24703 168.5255 280.12957 764.08601 -668.7443 0 4971 -668.75979 -668.75979 91.59143 86.22857 48.684424 139.8613 -668.75979 0 Loop time of 0.049953 on 1 procs for 17 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.744300477 -668.759786268 -668.759786268 Force two-norm initial, final = 1.00695 0.230439 Force max component initial, final = 0.834409 0.152719 Final line search alpha, max atom move = 1.92738e-07 2.94347e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031034 | 0.031034 | 0.031034 | 0.0 | 62.13 Neigh | 0.013752 | 0.013752 | 0.013752 | 0.0 | 27.53 Comm | 0.0019112 | 0.0019112 | 0.0019112 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.07 Other | | 0.003221 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 30 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4971 -668.73081 -668.73081 284.15934 45.319316 125.47307 681.68563 -668.73081 0 4972 -668.73081 -668.73081 284.15934 45.319316 125.47307 681.68563 -668.73081 0 Loop time of 0.0205929 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 = -668.730808742 -668.730808742 -668.730808742 Force two-norm initial, final = 0.785816 0.785816 Force max component initial, final = 0.744586 0.744586 Final line search alpha, max atom move = 1.28081e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017151 | 0.017151 | 0.017151 | 0.0 | 83.29 Neigh | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 4.82 Comm | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001806 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4972 -668.7125 -668.7125 452.0425 19.198304 180.76756 1156.1616 -668.7125 0 4973 -668.7125 -668.7125 452.0425 19.198304 180.76756 1156.1616 -668.7125 0 Loop time of 0.023361 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 = -668.712504979 -668.712504979 -668.712504979 Force two-norm initial, final = 1.3058 1.3058 Force max component initial, final = 1.26284 1.26284 Final line search alpha, max atom move = 3.7759e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019518 | 0.019518 | 0.019518 | 0.0 | 83.55 Neigh | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 4.45 Comm | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.002077 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4973 -668.70586 -668.70586 595.88448 38.984183 203.59763 1545.0716 -668.70586 0 4978 -668.70617 -668.70617 89.840186 73.876516 84.270045 111.374 -668.70617 0 Loop time of 0.0316441 on 1 procs for 5 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 = -668.705862882 -668.706169426 -668.706169426 Force two-norm initial, final = 1.73037 0.350942 Force max component initial, final = 1.68764 0.121591 Final line search alpha, max atom move = 7.84331e-08 9.53674e-09 Iterations, force evaluations = 5 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023625 | 0.023625 | 0.023625 | 0.0 | 74.66 Neigh | 0.0043905 | 0.0043905 | 0.0043905 | 0.0 | 13.87 Comm | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002539 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4978 -668.71177 -668.71177 202.26845 144.51666 71.647581 390.64112 -668.71177 0 4979 -668.71177 -668.71177 202.26845 144.51666 71.647581 390.64112 -668.71177 0 Loop time of 0.0218999 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 = -668.711769565 -668.711769565 -668.711769565 Force two-norm initial, final = 0.56344 0.56344 Force max component initial, final = 0.42677 0.42677 Final line search alpha, max atom move = 2.23464e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018681 | 0.018681 | 0.018681 | 0.0 | 85.30 Neigh | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 3.12 Comm | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.14 Other | | 0.001891 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4979 -668.72923 -668.72923 273.18346 243.88894 29.830091 545.83134 -668.72923 0 4980 -668.72923 -668.72923 273.18346 243.88894 29.830091 545.83134 -668.72923 0 Loop time of 0.0242019 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 = -668.72922794 -668.72922794 -668.72922794 Force two-norm initial, final = 0.725987 0.725987 Force max component initial, final = 0.596313 0.596313 Final line search alpha, max atom move = 1.59929e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020161 | 0.020161 | 0.020161 | 0.0 | 83.30 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 4.38 Comm | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.002195 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4980 -668.75763 -668.75763 286.41822 324.85282 -28.340485 562.74233 -668.75763 0 4981 -668.75763 -668.75763 286.41822 324.85282 -28.340485 562.74233 -668.75763 0 Loop time of 0.022259 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 = -668.757634892 -668.757634892 -668.757634892 Force two-norm initial, final = 0.765247 0.765247 Force max component initial, final = 0.614788 0.614788 Final line search alpha, max atom move = 1.55123e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018513 | 0.018513 | 0.018513 | 0.0 | 83.17 Neigh | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 4.98 Comm | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.13 Other | | 0.001907 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4981 -668.7955 -668.7955 223.569 327.14341 -88.60229 432.16587 -668.7955 0 4982 -668.7955 -668.7955 223.569 327.14341 -88.60229 432.16587 -668.7955 0 Loop time of 0.024399 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 = -668.795497707 -668.795497707 -668.795497707 Force two-norm initial, final = 0.64595 0.64595 Force max component initial, final = 0.472135 0.472135 Final line search alpha, max atom move = 2.01992e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020338 | 0.020338 | 0.020338 | 0.0 | 83.35 Neigh | 0.001039 | 0.001039 | 0.001039 | 0.0 | 4.26 Comm | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.002254 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4982 -668.84042 -668.84042 79.085705 216.85999 -142.7069 163.10403 -668.84042 0 4983 -668.84042 -668.84042 79.085705 216.85999 -142.7069 163.10403 -668.84042 0 Loop time of 0.0207961 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 = -668.840415768 -668.840415768 -668.840415768 Force two-norm initial, final = 0.399372 0.399372 Force max component initial, final = 0.236916 0.236916 Final line search alpha, max atom move = 4.02536e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018257 | 0.018257 | 0.018257 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001915 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4983 -668.88855 -668.88855 -122.49477 31.88764 -199.81765 -199.55431 -668.88855 0 4998 -668.89315 -668.89315 299.72203 253.82387 350.12885 295.21338 -668.89315 0 Loop time of 0.037344 on 1 procs for 15 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.888552294 -668.893152904 -668.893152904 Force two-norm initial, final = 0.409994 0.587562 Force max component initial, final = 0.218298 0.382511 Final line search alpha, max atom move = 3.46566e-08 1.32565e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030238 | 0.030238 | 0.030238 | 0.0 | 80.97 Neigh | 0.002604 | 0.002604 | 0.002604 | 0.0 | 6.97 Comm | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.11 Other | | 0.003306 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4998 -668.93949 -668.93949 95.907734 97.722977 274.26338 -84.263155 -668.93949 0 4999 -668.93949 -668.93949 95.907734 97.722977 274.26338 -84.263155 -668.93949 0 Loop time of 0.0184529 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 = -668.939488311 -668.939488311 -668.939488311 Force two-norm initial, final = 0.40056 0.40056 Force max component initial, final = 0.299584 0.299584 Final line search alpha, max atom move = 6.36665e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016263 | 0.016263 | 0.016263 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001659 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4999 -668.97739 -668.97739 -58.786265 51.589065 172.46728 -400.41514 -668.97739 0 5000 -668.97759 -668.97759 287.86245 273.15225 275.75493 314.68016 -668.97759 0 5010 -668.981 -668.981 39.434725 6.613025 54.301604 57.389545 -668.981 0 Loop time of 0.0366509 on 1 procs for 11 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 = -668.977392149 -668.981001935 -668.981001935 Force two-norm initial, final = 0.577588 0.121308 Force max component initial, final = 0.437383 0.0626996 Final line search alpha, max atom move = 6.08409e-07 3.8147e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025481 | 0.025481 | 0.025481 | 0.0 | 69.52 Neigh | 0.0069537 | 0.0069537 | 0.0069537 | 0.0 | 18.97 Comm | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 3.82 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002759 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5010 -669.00591 -669.00591 -43.94171 99.046691 -72.581518 -158.2903 -669.00591 0 5016 -669.006 -669.006 24.253689 44.367037 31.446459 -3.0524289 -669.006 0 Loop time of 0.0276861 on 1 procs for 6 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 = -669.00590558 -669.006003424 -669.006003424 Force two-norm initial, final = 0.24603 0.122397 Force max component initial, final = 0.172891 0.0484542 Final line search alpha, max atom move = 4.46979e-07 2.1658e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021279 | 0.021279 | 0.021279 | 0.0 | 76.86 Neigh | 0.0031703 | 0.0031703 | 0.0031703 | 0.0 | 11.45 Comm | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002315 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5016 -669.01043 -669.01043 26.949983 243.80651 -86.060111 -76.896452 -669.01043 0 5020 -669.01051 -669.01051 116.43626 222.47457 98.278741 28.555468 -669.01051 0 Loop time of 0.025738 on 1 procs for 4 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 = -669.010434425 -669.010509414 -669.010509414 Force two-norm initial, final = 0.316313 0.290005 Force max component initial, final = 0.266288 0.242963 Final line search alpha, max atom move = 1.13844e-07 2.766e-08 Iterations, force evaluations = 4 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020475 | 0.020475 | 0.020475 | 0.0 | 79.55 Neigh | 0.0021319 | 0.0021319 | 0.0021319 | 0.0 | 8.28 Comm | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002248 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5020 -668.99117 -668.99117 210.16087 495.15923 16.839212 118.48418 -668.99117 0 5028 -668.99146 -668.99146 343.49291 107.9822 283.85013 638.64641 -668.99146 0 Loop time of 0.0370431 on 1 procs for 8 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.991172204 -668.991456449 -668.991456449 Force two-norm initial, final = 0.563842 0.775247 Force max component initial, final = 0.5408 0.697667 Final line search alpha, max atom move = 1.09039e-08 7.60731e-09 Iterations, force evaluations = 8 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02861 | 0.02861 | 0.02861 | 0.0 | 77.24 Neigh | 0.0042648 | 0.0042648 | 0.0042648 | 0.0 | 11.51 Comm | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002982 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5028 -668.94781 -668.94781 506.59366 393.71543 247.09186 878.9737 -668.94781 0 5037 -668.94846 -668.94846 119.29637 85.579057 89.205898 183.10414 -668.94846 0 Loop time of 0.033792 on 1 procs for 9 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.947813081 -668.948462465 -668.948462465 Force two-norm initial, final = 1.09295 0.247148 Force max component initial, final = 0.95994 0.19995 Final line search alpha, max atom move = 1.19268e-07 2.38475e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023329 | 0.023329 | 0.023329 | 0.0 | 69.04 Neigh | 0.0067601 | 0.0067601 | 0.0067601 | 0.0 | 20.01 Comm | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002483 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5037 -668.88377 -668.88377 315.06504 311.06621 88.134333 545.99457 -668.88377 0 5039 -668.88377 -668.88377 200.60478 197.18127 -12.841151 417.47421 -668.88377 0 Loop time of 0.0249522 on 1 procs for 2 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 = -668.883769216 -668.883774239 -668.883774239 Force two-norm initial, final = 0.711288 0.529279 Force max component initial, final = 0.596381 0.456008 Final line search alpha, max atom move = 4.18271e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019892 | 0.019892 | 0.019892 | 0.0 | 79.72 Neigh | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 8.55 Comm | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.12 Other | | 0.002123 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5039 -668.79932 -668.79932 386.75799 289.05355 -0.78489786 872.00532 -668.79932 0 5074 -668.80671 -668.80671 50.561537 149.56566 -16.188071 18.307023 -668.80671 0 Loop time of 0.0671 on 1 procs for 35 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 = -668.799323132 -668.806707139 -668.806707139 Force two-norm initial, final = 1.06869 0.178626 Force max component initial, final = 0.952516 0.163429 Final line search alpha, max atom move = 2.33762e-07 3.82035e-08 Iterations, force evaluations = 35 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049657 | 0.049657 | 0.049657 | 0.0 | 74.00 Neigh | 0.009681 | 0.009681 | 0.009681 | 0.0 | 14.43 Comm | 0.0022337 | 0.0022337 | 0.0022337 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.09 Other | | 0.00547 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5074 -668.71308 -668.71308 189.45347 72.677134 -7.3384487 503.02173 -668.71308 0 5077 -668.71311 -668.71311 190.47225 195.67969 195.67978 180.05727 -668.71311 0 Loop time of 0.0272059 on 1 procs for 3 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.713082207 -668.713106422 -668.713106422 Force two-norm initial, final = 0.59034 0.411395 Force max component initial, final = 0.549591 0.213825 Final line search alpha, max atom move = 4.37379e-08 9.35226e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020846 | 0.020846 | 0.020846 | 0.0 | 76.62 Neigh | 0.0032144 | 0.0032144 | 0.0032144 | 0.0 | 11.81 Comm | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.13 Other | | 0.002216 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5077 -668.60498 -668.60498 293.57112 -27.09115 195.96279 711.84171 -668.60498 0 5100 -668.61351 -668.61351 -56.71487 -13.727994 -60.485514 -95.931102 -668.61351 0 Loop time of 0.0548811 on 1 procs for 23 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 = -668.604982094 -668.613506789 -668.613506789 Force two-norm initial, final = 0.917117 0.171312 Force max component initial, final = 0.777746 0.104798 Final line search alpha, max atom move = 2.86605e-07 3.00355e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038324 | 0.038324 | 0.038324 | 0.0 | 69.83 Neigh | 0.010443 | 0.010443 | 0.010443 | 0.0 | 19.03 Comm | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.004112 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5100 -668.50205 -668.50205 49.523223 -264.00914 -59.616226 472.19504 -668.50205 0 5122 -668.50769 -668.50769 -27.649263 -42.319802 -38.78979 -1.8381967 -668.50769 0 Loop time of 0.0500462 on 1 procs for 22 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.502050889 -668.507692119 -668.507692119 Force two-norm initial, final = 0.688604 0.11153 Force max component initial, final = 0.516026 0.0462623 Final line search alpha, max atom move = 6.08562e-07 2.81535e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038063 | 0.038063 | 0.038063 | 0.0 | 76.06 Neigh | 0.0061274 | 0.0061274 | 0.0061274 | 0.0 | 12.24 Comm | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.0042 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5122 -668.39949 -668.39949 155.00818 -151.09536 -20.103851 636.22374 -668.39949 0 5145 -668.40427 -668.40427 244.66944 176.89385 180.27907 376.83541 -668.40427 0 Loop time of 0.0621409 on 1 procs for 23 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.399490433 -668.404270831 -668.404270831 Force two-norm initial, final = 0.755187 0.501935 Force max component initial, final = 0.695368 0.411789 Final line search alpha, max atom move = 2.90585e-08 1.1966e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039106 | 0.039106 | 0.039106 | 0.0 | 62.93 Neigh | 0.016352 | 0.016352 | 0.016352 | 0.0 | 26.31 Comm | 0.0023744 | 0.0023744 | 0.0023744 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.08 Other | | 0.004257 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 34 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5145 -668.30707 -668.30707 542.67767 292.51157 232.31214 1103.2093 -668.30707 0 5154 -668.31005 -668.31005 511.43521 398.42865 373.47433 762.40264 -668.31005 0 Loop time of 0.036658 on 1 procs for 9 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 = -668.307071858 -668.310053745 -668.310053745 Force two-norm initial, final = 1.29831 1.03712 Force max component initial, final = 1.20586 0.833242 Final line search alpha, max atom move = 7.05169e-09 5.87576e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026306 | 0.026306 | 0.026306 | 0.0 | 71.76 Neigh | 0.0060275 | 0.0060275 | 0.0060275 | 0.0 | 16.44 Comm | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.12 Other | | 0.002975 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5154 -668.23059 -668.23059 872.24669 652.48679 457.15224 1507.101 -668.23059 0 5200 -668.24271 -668.24271 150.21282 131.90762 67.279219 251.45161 -668.24271 0 5204 -668.24313 -668.24313 181.0758 228.93154 192.55006 121.74579 -668.24313 0 Loop time of 0.0898571 on 1 procs for 50 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.230585878 -668.243131624 -668.243131624 Force two-norm initial, final = 1.87792 0.356377 Force max component initial, final = 1.64751 0.250398 Final line search alpha, max atom move = 7.71217e-08 1.93111e-08 Iterations, force evaluations = 50 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053247 | 0.053247 | 0.053247 | 0.0 | 59.26 Neigh | 0.027531 | 0.027531 | 0.027531 | 0.0 | 30.64 Comm | 0.0035331 | 0.0035331 | 0.0035331 | 0.0 | 3.93 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.07 Other | | 0.005466 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 63 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5204 -668.18727 -668.18727 528.47771 487.98625 290.50376 806.94311 -668.18727 0 5206 -668.18731 -668.18731 194.27937 155.91867 -21.438796 448.35823 -668.18731 0 Loop time of 0.026752 on 1 procs for 2 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 = -668.187274497 -668.187311669 -668.187311669 Force two-norm initial, final = 1.10287 0.567768 Force max component initial, final = 0.882544 0.490393 Final line search alpha, max atom move = 1.94472e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021688 | 0.021688 | 0.021688 | 0.0 | 81.07 Neigh | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 7.17 Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002299 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5206 -668.1456 -668.1456 471.48031 345.56646 64.409783 1004.4647 -668.1456 0 5216 -668.15181 -668.15181 -152.18161 -131.57018 -158.95938 -166.01527 -668.15181 0 Loop time of 0.0367241 on 1 procs for 10 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 = -668.145600137 -668.151810436 -668.151810436 Force two-norm initial, final = 1.23043 0.354582 Force max component initial, final = 1.0987 0.181573 Final line search alpha, max atom move = 1.15666e-07 2.10018e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025199 | 0.025199 | 0.025199 | 0.0 | 68.62 Neigh | 0.0074258 | 0.0074258 | 0.0074258 | 0.0 | 20.22 Comm | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.002715 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5216 -668.12931 -668.12931 23.885894 -16.621776 -106.99626 195.27572 -668.12931 0 5217 -668.12931 -668.12931 23.885894 -16.621776 -106.99626 195.27572 -668.12931 0 Loop time of 0.0181181 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 = -668.129308169 -668.129308169 -668.129308169 Force two-norm initial, final = 0.311644 0.311644 Force max component initial, final = 0.21368 0.21368 Final line search alpha, max atom move = 8.92619e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015425 | 0.015425 | 0.015425 | 0.0 | 85.14 Neigh | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 3.70 Comm | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.13 Other | | 0.001473 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5217 -668.12028 -668.12028 107.46601 42.282261 -92.364235 372.48001 -668.12028 0 5218 -668.12028 -668.12028 107.46601 42.282261 -92.364235 372.48001 -668.12028 0 Loop time of 0.016902 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 = -668.120284848 -668.120284848 -668.120284848 Force two-norm initial, final = 0.470803 0.470803 Force max component initial, final = 0.407586 0.407586 Final line search alpha, max atom move = 4.67963e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014312 | 0.014312 | 0.014312 | 0.0 | 84.68 Neigh | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 4.04 Comm | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001393 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5218 -668.12515 -668.12515 100.47233 58.635059 -115.84327 358.6252 -668.12515 0 5219 -668.12515 -668.12515 100.47233 58.635059 -115.84327 358.6252 -668.12515 0 Loop time of 0.022531 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 = -668.125146005 -668.125146005 -668.125146005 Force two-norm initial, final = 0.465565 0.465565 Force max component initial, final = 0.392425 0.392425 Final line search alpha, max atom move = 4.86042e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018695 | 0.018695 | 0.018695 | 0.0 | 82.97 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 4.66 Comm | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.002093 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5219 -668.14349 -668.14349 -2.1985237 23.769427 -177.09825 146.73326 -668.14349 0 5267 -668.15385 -668.15385 62.210995 87.201561 19.818971 79.612453 -668.15385 0 Loop time of 0.084362 on 1 procs for 48 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 = -668.143490866 -668.153853281 -668.153853281 Force two-norm initial, final = 0.322672 0.149489 Force max component initial, final = 0.193789 0.0954325 Final line search alpha, max atom move = 3.67361e-07 3.50582e-08 Iterations, force evaluations = 48 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059743 | 0.059743 | 0.059743 | 0.0 | 70.82 Neigh | 0.014999 | 0.014999 | 0.014999 | 0.0 | 17.78 Comm | 0.002938 | 0.002938 | 0.002938 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.09 Other | | 0.006602 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5267 -668.18158 -668.18158 -146.88651 -27.541753 -72.298861 -340.8189 -668.18158 0 5274 -668.18271 -668.18271 107.90493 162.84935 185.84898 -24.98354 -668.18271 0 Loop time of 0.028343 on 1 procs for 7 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 = -668.181581694 -668.182708824 -668.182708824 Force two-norm initial, final = 0.415518 0.277682 Force max component initial, final = 0.372987 0.203373 Final line search alpha, max atom move = 1.20571e-07 2.45209e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02075 | 0.02075 | 0.02075 | 0.0 | 73.21 Neigh | 0.0045388 | 0.0045388 | 0.0045388 | 0.0 | 16.01 Comm | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002057 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5274 -668.22265 -668.22265 -196.49034 -36.763673 69.316446 -622.02379 -668.22265 0 5283 -668.22502 -668.22502 21.92222 22.61102 31.370638 11.785002 -668.22502 0 Loop time of 0.0352769 on 1 procs for 9 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.222647438 -668.225022774 -668.225022774 Force two-norm initial, final = 0.71683 0.0995026 Force max component initial, final = 0.68064 0.0343171 Final line search alpha, max atom move = 1.1116e-06 3.8147e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02752 | 0.02752 | 0.02752 | 0.0 | 78.01 Neigh | 0.0035815 | 0.0035815 | 0.0035815 | 0.0 | 10.15 Comm | 0.001152 | 0.001152 | 0.001152 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.00299 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5283 -668.27973 -668.27973 -351.11249 -239.39045 -89.846266 -724.10076 -668.27973 0 5300 -668.28536 -668.28536 -520.46415 -1000.3398 -593.26738 32.214704 -668.28536 0 5302 -668.28569 -668.28569 190.77001 -284.62479 153.47513 703.45971 -668.28569 0 Loop time of 0.05299 on 1 procs for 19 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 = -668.279728409 -668.285686425 -668.285686425 Force two-norm initial, final = 0.877806 0.849644 Force max component initial, final = 0.792206 0.769934 Final line search alpha, max atom move = 1.38743e-08 1.06823e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036363 | 0.036363 | 0.036363 | 0.0 | 68.62 Neigh | 0.01069 | 0.01069 | 0.01069 | 0.0 | 20.17 Comm | 0.0019538 | 0.0019538 | 0.0019538 | 0.0 | 3.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.06 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.00391 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5302 -668.35929 -668.35929 -191.01902 -513.59911 53.555098 -113.01306 -668.35929 0 5313 -668.36269 -668.36269 117.76177 53.600018 176.11394 123.57135 -668.36269 0 Loop time of 0.0326481 on 1 procs for 11 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 = -668.359290301 -668.36269245 -668.36269245 Force two-norm initial, final = 0.642216 0.275786 Force max component initial, final = 0.561698 0.192558 Final line search alpha, max atom move = 9.90533e-08 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028697 | 0.028697 | 0.028697 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.13 Other | | 0.002987 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5313 -668.44811 -668.44811 -198.10537 -23.726399 110.71526 -681.30498 -668.44811 0 5329 -668.45697 -668.45697 51.332384 19.50984 56.38401 78.103302 -668.45697 0 Loop time of 0.0369198 on 1 procs for 16 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 = -668.448112466 -668.456974969 -668.456974969 Force two-norm initial, final = 0.831804 0.171269 Force max component initial, final = 0.744975 0.0854209 Final line search alpha, max atom move = 3.47919e-07 2.97196e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027507 | 0.027507 | 0.027507 | 0.0 | 74.50 Neigh | 0.0054965 | 0.0054965 | 0.0054965 | 0.0 | 14.89 Comm | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002652 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5329 -668.55128 -668.55128 -175.96168 139.99797 23.351373 -691.23439 -668.55128 0 5354 -668.56388 -668.56388 161.39373 194.45799 -37.121159 326.84437 -668.56388 0 Loop time of 0.0611539 on 1 procs for 25 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.551275418 -668.563880636 -668.563880636 Force two-norm initial, final = 0.828932 0.43309 Force max component initial, final = 0.755655 0.357428 Final line search alpha, max atom move = 4.8844e-08 1.74582e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043691 | 0.043691 | 0.043691 | 0.0 | 71.44 Neigh | 0.010122 | 0.010122 | 0.010122 | 0.0 | 16.55 Comm | 0.0020866 | 0.0020866 | 0.0020866 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.10 Other | | 0.005193 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5354 -668.66315 -668.66315 -38.338148 393.01916 -50.382584 -457.65102 -668.66315 0 5364 -668.66571 -668.66571 118.67747 147.23751 158.71006 50.084853 -668.66571 0 Loop time of 0.0408099 on 1 procs for 10 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 = -668.663154165 -668.665706379 -668.665706379 Force two-norm initial, final = 0.707221 0.260912 Force max component initial, final = 0.500132 0.173442 Final line search alpha, max atom move = 1.584e-07 2.74733e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026946 | 0.026946 | 0.026946 | 0.0 | 66.03 Neigh | 0.0083225 | 0.0083225 | 0.0083225 | 0.0 | 20.39 Comm | 0.002547 | 0.002547 | 0.002547 | 0.0 | 6.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.00296 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5364 -668.75609 -668.75609 -115.56156 241.07063 146.27917 -734.0345 -668.75609 0 5400 -668.76472 -668.76472 240.30198 155.84962 -21.815425 586.87175 -668.76472 0 5401 -668.76472 -668.76472 240.30198 155.84962 -21.815425 586.87175 -668.76472 0 Loop time of 0.096662 on 1 procs for 37 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 = -668.756091162 -668.76472287 -668.76472287 Force two-norm initial, final = 0.896131 0.670913 Force max component initial, final = 0.802083 0.641631 Final line search alpha, max atom move = 1.52546e-08 9.78783e-09 Iterations, force evaluations = 37 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060158 | 0.060158 | 0.060158 | 0.0 | 62.24 Neigh | 0.025764 | 0.025764 | 0.025764 | 0.0 | 26.65 Comm | 0.0037625 | 0.0037625 | 0.0037625 | 0.0 | 3.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.12 Other | | 0.006843 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5401 -668.84805 -668.84805 -72.24319 67.51236 -42.707499 -241.53443 -668.84805 0 5415 -668.853 -668.853 96.224541 103.67356 4.9673343 180.03273 -668.853 0 Loop time of 0.0363882 on 1 procs for 14 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.848045738 -668.85299628 -668.85299628 Force two-norm initial, final = 0.363378 0.266615 Force max component initial, final = 0.263857 0.196698 Final line search alpha, max atom move = 1.397e-07 2.74788e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028886 | 0.028886 | 0.028886 | 0.0 | 79.38 Neigh | 0.003238 | 0.003238 | 0.003238 | 0.0 | 8.90 Comm | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.13 Other | | 0.003083 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5415 -668.92321 -668.92321 -262.72245 -152.55769 -9.7483429 -625.86131 -668.92321 0 5447 -668.93441 -668.93441 194.07724 107.8747 75.49897 398.85803 -668.93441 0 Loop time of 0.0722108 on 1 procs for 32 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 = -668.923212387 -668.934414658 -668.934414658 Force two-norm initial, final = 0.775359 0.481017 Force max component initial, final = 0.683612 0.435791 Final line search alpha, max atom move = 3.81269e-08 1.66154e-08 Iterations, force evaluations = 32 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046808 | 0.046808 | 0.046808 | 0.0 | 64.82 Neigh | 0.017417 | 0.017417 | 0.017417 | 0.0 | 24.12 Comm | 0.0026753 | 0.0026753 | 0.0026753 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.08 Other | | 0.00525 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 35 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5447 -668.9938 -668.9938 -161.501 -235.49872 101.13255 -350.13684 -668.9938 0 5500 -668.99565 -668.99565 261.32102 37.612213 433.61019 312.74065 -668.99565 0 5508 -668.99565 -668.99565 261.32102 37.612213 433.61019 312.74065 -668.99565 0 Loop time of 0.153119 on 1 procs for 61 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 = -668.993800433 -668.995648326 -668.995648326 Force two-norm initial, final = 0.51056 0.593425 Force max component initial, final = 0.382325 0.473388 Final line search alpha, max atom move = 2.01457e-08 9.53674e-09 Iterations, force evaluations = 61 319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13137 | 0.13137 | 0.13137 | 0.0 | 85.80 Neigh | 0.0022383 | 0.0022383 | 0.0022383 | 0.0 | 1.46 Comm | 0.0045135 | 0.0045135 | 0.0045135 | 0.0 | 2.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.11 Other | | 0.01481 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5508 -669.03194 -669.03194 -15.822959 -316.59663 514.28302 -245.15527 -669.03194 0 5510 -669.03228 -669.03228 80.161614 82.29221 29.887898 128.30473 -669.03228 0 Loop time of 0.021456 on 1 procs for 2 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.031938559 -669.032279617 -669.032279617 Force two-norm initial, final = 0.73539 0.250765 Force max component initial, final = 0.561458 0.140096 Final line search alpha, max atom move = 1.66635e-07 2.3345e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017809 | 0.017809 | 0.017809 | 0.0 | 83.00 Neigh | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 5.10 Comm | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.16 Other | | 0.001901 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5510 -669.04251 -669.04251 -82.413718 -218.79622 157.56897 -186.01391 -669.04251 0 5513 -669.04265 -669.04265 -113.60465 -44.016958 -259.04466 -37.752337 -669.04265 0 Loop time of 0.024961 on 1 procs for 3 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 = -669.042506341 -669.042645819 -669.042645819 Force two-norm initial, final = 0.4264 0.36992 Force max component initial, final = 0.238857 0.282718 Final line search alpha, max atom move = 5.99234e-08 1.69415e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020953 | 0.020953 | 0.020953 | 0.0 | 83.94 Neigh | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 4.16 Comm | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.002211 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5513 -669.02849 -669.02849 -146.10308 -242.54364 -105.06773 -90.697875 -669.02849 0 5528 -669.03391 -669.03391 28.33608 -45.663421 21.787456 108.8842 -669.03391 0 Loop time of 0.0370228 on 1 procs for 15 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 = -669.028485703 -669.033913729 -669.033913729 Force two-norm initial, final = 0.373119 0.179807 Force max component initial, final = 0.264784 0.118869 Final line search alpha, max atom move = 3.20916e-07 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029412 | 0.029412 | 0.029412 | 0.0 | 79.44 Neigh | 0.0031593 | 0.0031593 | 0.0031593 | 0.0 | 8.53 Comm | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.003255 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5528 -668.99795 -668.99795 127.19196 -129.49801 181.58845 329.48544 -668.99795 0 5529 -668.99795 -668.99795 127.19196 -129.49801 181.58845 329.48544 -668.99795 0 Loop time of 0.0218809 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 = -668.997945737 -668.997945737 -668.997945737 Force two-norm initial, final = 0.44964 0.44964 Force max component initial, final = 0.359656 0.359656 Final line search alpha, max atom move = 5.30326e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018586 | 0.018586 | 0.018586 | 0.0 | 84.94 Neigh | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 3.08 Comm | 0.000633 | 0.000633 | 0.000633 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001971 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5529 -668.94948 -668.94948 445.95844 47.333166 337.97209 952.57008 -668.94948 0 5533 -668.94967 -668.94967 196.07678 197.18572 211.23823 179.80641 -668.94967 0 Loop time of 0.0302432 on 1 procs for 4 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 = -668.949477155 -668.949670495 -668.949670495 Force two-norm initial, final = 1.12706 0.433405 Force max component initial, final = 1.03979 0.230612 Final line search alpha, max atom move = 4.1354e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022506 | 0.022506 | 0.022506 | 0.0 | 74.42 Neigh | 0.0041842 | 0.0041842 | 0.0041842 | 0.0 | 13.84 Comm | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.002522 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5533 -668.88977 -668.88977 406.38217 209.95195 347.51621 661.67835 -668.88977 0 5534 -668.88977 -668.88977 406.38217 209.95195 347.51621 661.67835 -668.88977 0 Loop time of 0.021441 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 = -668.889770277 -668.889770277 -668.889770277 Force two-norm initial, final = 0.927889 0.927889 Force max component initial, final = 0.722336 0.722336 Final line search alpha, max atom move = 1.32026e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017756 | 0.017756 | 0.017756 | 0.0 | 82.81 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 5.08 Comm | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001915 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5534 -668.82217 -668.82217 677.94181 296.83115 447.74225 1289.252 -668.82217 0 5544 -668.83446 -668.83446 181.69568 131.0128 168.47109 245.60316 -668.83446 0 Loop time of 0.0433781 on 1 procs for 10 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.822171102 -668.834462261 -668.834462261 Force two-norm initial, final = 1.62593 0.424586 Force max component initial, final = 1.40744 0.268077 Final line search alpha, max atom move = 3.55746e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029574 | 0.029574 | 0.029574 | 0.0 | 68.18 Neigh | 0.0090451 | 0.0090451 | 0.0090451 | 0.0 | 20.85 Comm | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.12 Other | | 0.003177 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5544 -668.77641 -668.77641 452.2456 262.42893 213.6716 880.63628 -668.77641 0 5553 -668.78021 -668.78021 82.34752 106.20593 98.519534 42.317097 -668.78021 0 Loop time of 0.037133 on 1 procs for 9 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.776410267 -668.780208045 -668.780208045 Force two-norm initial, final = 1.05517 0.226588 Force max component initial, final = 0.961644 0.116006 Final line search alpha, max atom move = 1.7109e-07 1.98475e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025378 | 0.025378 | 0.025378 | 0.0 | 68.34 Neigh | 0.0075867 | 0.0075867 | 0.0075867 | 0.0 | 20.43 Comm | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.19 Other | | 0.002791 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5553 -668.72995 -668.72995 314.4397 163.27442 128.65914 651.38554 -668.72995 0 5568 -668.7325 -668.7325 147.16949 211.53381 111.0539 118.92077 -668.7325 0 Loop time of 0.0513229 on 1 procs for 15 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 = -668.729946015 -668.732499524 -668.732499524 Force two-norm initial, final = 0.788698 0.315424 Force max component initial, final = 0.711431 0.231076 Final line search alpha, max atom move = 8.25421e-08 1.90735e-08 Iterations, force evaluations = 15 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0367 | 0.0367 | 0.0367 | 0.0 | 71.51 Neigh | 0.0087936 | 0.0087936 | 0.0087936 | 0.0 | 17.13 Comm | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.10 Other | | 0.004066 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5568 -668.69301 -668.69301 330.77208 187.03203 135.32262 669.9616 -668.69301 0 5570 -668.69301 -668.69301 87.960117 -37.103541 -83.746212 384.73011 -668.69301 0 Loop time of 0.0227208 on 1 procs for 2 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.693008798 -668.693010116 -668.693010116 Force two-norm initial, final = 0.792709 0.46482 Force max component initial, final = 0.731793 0.420249 Final line search alpha, max atom move = 4.53862e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018058 | 0.018058 | 0.018058 | 0.0 | 79.48 Neigh | 0.002171 | 0.002171 | 0.002171 | 0.0 | 9.56 Comm | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.001774 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5570 -668.66379 -668.66379 244.58612 -93.838447 -55.364334 882.96113 -668.66379 0 5573 -668.6639 -668.6639 212.73417 153.03381 160.84086 324.32784 -668.6639 0 Loop time of 0.0262771 on 1 procs for 3 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 = -668.663788484 -668.663895979 -668.663895979 Force two-norm initial, final = 1.00237 0.49401 Force max component initial, final = 0.964535 0.354171 Final line search alpha, max atom move = 3.2189e-08 1.14004e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019928 | 0.019928 | 0.019928 | 0.0 | 75.84 Neigh | 0.0032828 | 0.0032828 | 0.0032828 | 0.0 | 12.49 Comm | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002192 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5573 -668.6463 -668.6463 354.74029 119.70088 186.10928 758.41071 -668.6463 0 5574 -668.6463 -668.6463 354.74029 119.70088 186.10928 758.41071 -668.6463 0 Loop time of 0.0237451 on 1 procs for 1 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.646304782 -668.646304782 -668.646304782 Force two-norm initial, final = 0.915749 0.915749 Force max component initial, final = 0.828492 0.828492 Final line search alpha, max atom move = 1.1511e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019747 | 0.019747 | 0.019747 | 0.0 | 83.16 Neigh | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 4.47 Comm | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.002193 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5574 -668.64092 -668.64092 483.44748 140.56296 198.91401 1110.8655 -668.64092 0 5577 -668.64105 -668.64105 295.42595 303.02531 298.78688 284.46566 -668.64105 0 Loop time of 0.0237908 on 1 procs for 3 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 = -668.640918206 -668.641050068 -668.641050068 Force two-norm initial, final = 1.29042 0.658037 Force max component initial, final = 1.21352 0.331122 Final line search alpha, max atom move = 2.67709e-08 8.86444e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018638 | 0.018638 | 0.018638 | 0.0 | 78.34 Neigh | 0.0024452 | 0.0024452 | 0.0024452 | 0.0 | 10.28 Comm | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.001935 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5577 -668.64831 -668.64831 405.09431 381.85929 297.51549 535.90816 -668.64831 0 5579 -668.64832 -668.64832 286.16666 263.398 182.95331 412.14867 -668.64832 0 Loop time of 0.028075 on 1 procs for 2 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.648305881 -668.648315005 -668.648315005 Force two-norm initial, final = 0.870705 0.679165 Force max component initial, final = 0.585475 0.450279 Final line search alpha, max atom move = 2.11796e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022471 | 0.022471 | 0.022471 | 0.0 | 80.04 Neigh | 0.0021541 | 0.0021541 | 0.0021541 | 0.0 | 7.67 Comm | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.11 Other | | 0.002545 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5579 -668.66792 -668.66792 367.65427 376.7285 175.71927 550.51504 -668.66792 0 5580 -668.66792 -668.66792 367.65427 376.7285 175.71927 550.51504 -668.66792 0 Loop time of 0.022145 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 = -668.667921839 -668.667921839 -668.667921839 Force two-norm initial, final = 0.839166 0.839166 Force max component initial, final = 0.601458 0.601458 Final line search alpha, max atom move = 1.5856e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018633 | 0.018633 | 0.018633 | 0.0 | 84.14 Neigh | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 3.85 Comm | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.12 Other | | 0.001964 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5580 -668.69927 -668.69927 399.77807 475.73876 171.00083 552.59461 -668.69927 0 5581 -668.69927 -668.69927 399.77807 475.73876 171.00083 552.59461 -668.69927 0 Loop time of 0.021801 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 = -668.69927401 -668.69927401 -668.69927401 Force two-norm initial, final = 0.889769 0.889769 Force max component initial, final = 0.60373 0.60373 Final line search alpha, max atom move = 7.89818e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018173 | 0.018173 | 0.018173 | 0.0 | 83.36 Neigh | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 5.20 Comm | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001807 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5581 -668.74096 -668.74096 357.66594 495.84121 172.11264 405.04397 -668.74096 0 5582 -668.74096 -668.74096 357.66594 495.84121 172.11264 405.04397 -668.74096 0 Loop time of 0.020354 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 = -668.740958048 -668.740958048 -668.740958048 Force two-norm initial, final = 0.792173 0.792173 Force max component initial, final = 0.541725 0.541725 Final line search alpha, max atom move = 1.76044e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016868 | 0.016868 | 0.016868 | 0.0 | 82.87 Neigh | 0.001168 | 0.001168 | 0.001168 | 0.0 | 5.74 Comm | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.00167 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5582 -668.79047 -668.79047 227.20923 402.70752 168.39813 110.52204 -668.79047 0 5583 -668.79047 -668.79047 227.20923 402.70752 168.39813 110.52204 -668.79047 0 Loop time of 0.0208991 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 = -668.790465678 -668.790465678 -668.790465678 Force two-norm initial, final = 0.583771 0.583771 Force max component initial, final = 0.439973 0.439973 Final line search alpha, max atom move = 2.16757e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018379 | 0.018379 | 0.018379 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.13 Other | | 0.001897 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5583 -668.84364 -668.84364 35.620523 245.46708 143.87004 -282.47556 -668.84364 0 5592 -668.84867 -668.84867 101.40843 134.03678 138.38519 31.803337 -668.84867 0 Loop time of 0.0399981 on 1 procs for 9 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 = -668.84363662 -668.848666957 -668.848666957 Force two-norm initial, final = 0.570405 0.261441 Force max component initial, final = 0.308615 0.15118 Final line search alpha, max atom move = 1.26164e-07 1.90735e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027966 | 0.027966 | 0.027966 | 0.0 | 69.92 Neigh | 0.0073793 | 0.0073793 | 0.0073793 | 0.0 | 18.45 Comm | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.003179 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5592 -668.90181 -668.90181 -99.363692 21.25793 71.571137 -390.92014 -668.90181 0 5596 -668.90205 -668.90205 52.038755 -13.075401 -39.075067 208.26673 -668.90205 0 Loop time of 0.0259409 on 1 procs for 4 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 = -668.901807736 -668.902045861 -668.902045861 Force two-norm initial, final = 0.460446 0.275743 Force max component initial, final = 0.427076 0.227588 Final line search alpha, max atom move = 1.20186e-07 2.7353e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020191 | 0.020191 | 0.020191 | 0.0 | 77.84 Neigh | 0.0027819 | 0.0027819 | 0.0027819 | 0.0 | 10.72 Comm | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002086 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5596 -668.94674 -668.94674 -117.98187 -39.630527 -149.37993 -164.93515 -668.94674 0 5600 -668.94801 -668.94801 -1420.8029 -2098.1691 -979.75927 -1184.4803 -668.94801 0 5606 -668.94909 -668.94909 80.621127 -55.479726 198.66984 98.673266 -668.94909 0 Loop time of 0.0310421 on 1 procs for 10 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 = -668.946737001 -668.949089045 -668.949089045 Force two-norm initial, final = 0.344019 0.262558 Force max component initial, final = 0.180179 0.217043 Final line search alpha, max atom move = 1.67794e-07 3.64186e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024334 | 0.024334 | 0.024334 | 0.0 | 78.39 Neigh | 0.0030582 | 0.0030582 | 0.0030582 | 0.0 | 9.85 Comm | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 3.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002619 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5606 -668.98116 -668.98116 -41.923377 10.462607 56.523712 -192.75645 -668.98116 0 5650 -668.98149 -668.98149 402.70433 558.1053 574.39273 75.61497 -668.98149 0 Loop time of 0.124154 on 1 procs for 44 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.981161088 -668.98149126 -668.98149126 Force two-norm initial, final = 0.235857 0.879851 Force max component initial, final = 0.210549 0.627376 Final line search alpha, max atom move = 1.5201e-08 9.53674e-09 Iterations, force evaluations = 44 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10453 | 0.10453 | 0.10453 | 0.0 | 84.19 Neigh | 0.0033073 | 0.0033073 | 0.0033073 | 0.0 | 2.66 Comm | 0.0038404 | 0.0038404 | 0.0038404 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.11 Other | | 0.01234 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5650 -668.99397 -668.99397 347.94609 695.62114 438.08128 -89.864165 -668.99397 0 5683 -668.9943 -668.9943 20.494659 35.759811 30.399435 -4.6752683 -668.9943 0 Loop time of 0.127529 on 1 procs for 33 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 = -668.993973847 -668.994297525 -668.994297525 Force two-norm initial, final = 0.905523 0.0732162 Force max component initial, final = 0.759706 0.039048 Final line search alpha, max atom move = 1.95385e-06 7.62939e-08 Iterations, force evaluations = 33 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10607 | 0.10607 | 0.10607 | 0.0 | 83.17 Neigh | 0.00582 | 0.00582 | 0.00582 | 0.0 | 4.56 Comm | 0.0038137 | 0.0038137 | 0.0038137 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.11 Other | | 0.01169 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5683 -668.98348 -668.98348 50.702983 234.96472 -68.677664 -14.178108 -668.98348 0 5684 -668.98348 -668.98348 50.702983 234.96472 -68.677664 -14.178108 -668.98348 0 Loop time of 0.0171521 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 = -668.983482185 -668.983482185 -668.983482185 Force two-norm initial, final = 0.271969 0.271969 Force max component initial, final = 0.256639 0.256639 Final line search alpha, max atom move = 1.4864e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015176 | 0.015176 | 0.015176 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001505 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5684 -668.9483 -668.9483 161.08432 460.5988 -114.89192 137.54607 -668.9483 0 5685 -668.9483 -668.9483 161.08432 460.5988 -114.89192 137.54607 -668.9483 0 Loop time of 0.0192039 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.948299915 -668.948299915 -668.948299915 Force two-norm initial, final = 0.550207 0.550207 Force max component initial, final = 0.503087 0.503087 Final line search alpha, max atom move = 3.79129e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01687 | 0.01687 | 0.01687 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.001719 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5685 -668.8903 -668.8903 321.02664 649.71356 -116.8866 430.25295 -668.8903 0 5686 -668.8903 -668.8903 321.02664 649.71356 -116.8866 430.25295 -668.8903 0 Loop time of 0.0222819 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 = -668.890299189 -668.890299189 -668.890299189 Force two-norm initial, final = 0.896377 0.896377 Force max component initial, final = 0.709647 0.709647 Final line search alpha, max atom move = 1.34387e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019569 | 0.019569 | 0.019569 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.002084 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5686 -668.81211 -668.81211 488.91307 732.69762 -96.726395 830.76798 -668.81211 0 5698 -668.81958 -668.81958 523.0712 534.78768 544.95862 489.4673 -668.81958 0 Loop time of 0.036092 on 1 procs for 12 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.812113941 -668.819577721 -668.819577721 Force two-norm initial, final = 1.2931 0.995142 Force max component initial, final = 0.907403 0.595483 Final line search alpha, max atom move = 8.70307e-09 5.18253e-09 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027108 | 0.027108 | 0.027108 | 0.0 | 75.11 Neigh | 0.0049343 | 0.0049343 | 0.0049343 | 0.0 | 13.67 Comm | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.12 Other | | 0.002825 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5698 -668.7311 -668.7311 652.6581 466.26205 561.96502 929.74724 -668.7311 0 5699 -668.7311 -668.7311 652.6581 466.26205 561.96502 929.74724 -668.7311 0 Loop time of 0.0225909 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 = -668.731095421 -668.731095421 -668.731095421 Force two-norm initial, final = 1.3091 1.3091 Force max component initial, final = 1.01557 1.01557 Final line search alpha, max atom move = 4.69525e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019196 | 0.019196 | 0.019196 | 0.0 | 84.97 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 3.01 Comm | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.002044 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5699 -668.62769 -668.62769 753.51002 261.43208 568.51832 1430.5797 -668.62769 0 5700 -668.62772 -668.62772 -388.8375 -760.447 -526.71406 120.64854 -668.62772 0 5709 -668.63552 -668.63552 40.698054 -50.352408 46.688408 125.75816 -668.63552 0 Loop time of 0.0404711 on 1 procs for 10 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 = -668.627686882 -668.635516329 -668.635516329 Force two-norm initial, final = 1.7611 0.269985 Force max component initial, final = 1.56264 0.137349 Final line search alpha, max atom move = 1.38869e-07 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0284 | 0.0284 | 0.0284 | 0.0 | 70.17 Neigh | 0.0073943 | 0.0073943 | 0.0073943 | 0.0 | 18.27 Comm | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 3.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.0032 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5709 -668.53056 -668.53056 140.38558 -272.26138 41.636793 651.78133 -668.53056 0 5751 -668.53868 -668.53868 58.323826 47.21033 71.499244 56.261904 -668.53868 0 Loop time of 0.0809331 on 1 procs for 42 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 = -668.53055937 -668.538680502 -668.538680502 Force two-norm initial, final = 0.804499 0.123016 Force max component initial, final = 0.712207 0.078141 Final line search alpha, max atom move = 6.59416e-07 5.15274e-08 Iterations, force evaluations = 42 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0541 | 0.0541 | 0.0541 | 0.0 | 66.85 Neigh | 0.017709 | 0.017709 | 0.017709 | 0.0 | 21.88 Comm | 0.003041 | 0.003041 | 0.003041 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.09 Other | | 0.006008 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5751 -668.43592 -668.43592 238.73583 -29.709681 70.720634 675.19654 -668.43592 0 5752 -668.43592 -668.43592 238.73583 -29.709681 70.720634 675.19654 -668.43592 0 Loop time of 0.023839 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 = -668.435920359 -668.435920359 -668.435920359 Force two-norm initial, final = 0.775102 0.775102 Force max component initial, final = 0.737912 0.737912 Final line search alpha, max atom move = 1.2924e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019835 | 0.019835 | 0.019835 | 0.0 | 83.20 Neigh | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 4.50 Comm | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002203 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5752 -668.33616 -668.33616 520.11257 78.448931 90.039225 1391.8496 -668.33616 0 5768 -668.34681 -668.34681 52.291215 55.051628 54.398678 47.423338 -668.34681 0 Loop time of 0.0545859 on 1 procs for 16 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 = -668.336158952 -668.346806207 -668.346806207 Force two-norm initial, final = 1.60476 0.156489 Force max component initial, final = 1.52113 0.0601956 Final line search alpha, max atom move = 3.16858e-07 1.90735e-08 Iterations, force evaluations = 16 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037411 | 0.037411 | 0.037411 | 0.0 | 68.54 Neigh | 0.010841 | 0.010841 | 0.010841 | 0.0 | 19.86 Comm | 0.0019965 | 0.0019965 | 0.0019965 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.09 Other | | 0.004287 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5768 -668.26652 -668.26652 384.26888 287.67837 97.932691 767.19558 -668.26652 0 5786 -668.27305 -668.27305 234.22565 285.58075 264.26439 152.83182 -668.27305 0 Loop time of 0.0543129 on 1 procs for 18 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.266523277 -668.273051017 -668.273051017 Force two-norm initial, final = 0.968525 0.4696 Force max component initial, final = 0.838723 0.312273 Final line search alpha, max atom move = 4.39641e-08 1.37288e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034558 | 0.034558 | 0.034558 | 0.0 | 63.63 Neigh | 0.013937 | 0.013937 | 0.013937 | 0.0 | 25.66 Comm | 0.0020013 | 0.0020013 | 0.0020013 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.08 Other | | 0.003773 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 30 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5786 -668.21236 -668.21236 537.84465 499.42905 320.79256 793.31236 -668.21236 0 5800 -668.21802 -668.21802 -127.35268 -88.773988 -218.2526 -75.031455 -668.21802 0 5833 -668.22302 -668.22302 114.15104 -125.51295 361.78326 106.18279 -668.22302 0 Loop time of 0.0833101 on 1 procs for 47 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.212359126 -668.223015927 -668.223015927 Force two-norm initial, final = 1.11949 0.440706 Force max component initial, final = 0.867429 0.395826 Final line search alpha, max atom move = 4.8349e-08 1.91378e-08 Iterations, force evaluations = 47 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061809 | 0.061809 | 0.061809 | 0.0 | 74.19 Neigh | 0.012022 | 0.012022 | 0.012022 | 0.0 | 14.43 Comm | 0.0026972 | 0.0026972 | 0.0026972 | 0.0 | 3.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.09 Other | | 0.006691 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5833 -668.18342 -668.18342 344.67961 16.859452 415.67261 601.50677 -668.18342 0 5834 -668.18342 -668.18342 344.67961 16.859452 415.67261 601.50677 -668.18342 0 Loop time of 0.02123 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 = -668.183419983 -668.183419983 -668.183419983 Force two-norm initial, final = 0.814716 0.814716 Force max component initial, final = 0.657936 0.657936 Final line search alpha, max atom move = 1.44949e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017775 | 0.017775 | 0.017775 | 0.0 | 83.73 Neigh | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 3.66 Comm | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.12 Other | | 0.001986 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5834 -668.15807 -668.15807 492.6326 90.847606 449.01489 938.03532 -668.15807 0 5844 -668.16099 -668.16099 -84.653816 -107.55231 -66.069492 -80.339647 -668.16099 0 Loop time of 0.0341911 on 1 procs for 10 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.158067682 -668.160985905 -668.160985905 Force two-norm initial, final = 1.16745 0.22609 Force max component initial, final = 1.02603 0.1177 Final line search alpha, max atom move = 2.69622e-07 3.17344e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024696 | 0.024696 | 0.024696 | 0.0 | 72.23 Neigh | 0.0056231 | 0.0056231 | 0.0056231 | 0.0 | 16.45 Comm | 0.001189 | 0.001189 | 0.001189 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002653 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5844 -668.15245 -668.15245 -15.057296 -65.848691 -58.207662 78.884466 -668.15245 0 5846 -668.15247 -668.15247 142.91397 181.04207 178.11906 69.580776 -668.15247 0 Loop time of 0.0231278 on 1 procs for 2 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.152446291 -668.152467662 -668.152467662 Force two-norm initial, final = 0.196044 0.323335 Force max component initial, final = 0.0863133 0.198096 Final line search alpha, max atom move = 6.20258e-08 1.22871e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018252 | 0.018252 | 0.018252 | 0.0 | 78.92 Neigh | 0.0021553 | 0.0021553 | 0.0021553 | 0.0 | 9.32 Comm | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001971 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5846 -668.15881 -668.15881 141.63513 203.99901 159.17692 61.729456 -668.15881 0 5847 -668.15881 -668.15881 141.63513 203.99901 159.17692 61.729456 -668.15881 0 Loop time of 0.01934 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.158807319 -668.158807319 -668.158807319 Force two-norm initial, final = 0.328787 0.328787 Force max component initial, final = 0.223198 0.223198 Final line search alpha, max atom move = 8.54553e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016944 | 0.016944 | 0.016944 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001827 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5847 -668.17942 -668.17942 62.151152 195.30422 113.68475 -122.53551 -668.17942 0 5852 -668.17956 -668.17956 91.51544 147.16546 128.37419 -0.99333375 -668.17956 0 Loop time of 0.0257292 on 1 procs for 5 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 = -668.179422986 -668.179556335 -668.179556335 Force two-norm initial, final = 0.336485 0.278099 Force max component initial, final = 0.213685 0.161006 Final line search alpha, max atom move = 1.18465e-07 1.90735e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020798 | 0.020798 | 0.020798 | 0.0 | 80.84 Neigh | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 7.48 Comm | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.13 Other | | 0.002188 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5852 -668.213 -668.213 -78.932565 72.926575 60.447635 -370.1719 -668.213 0 5870 -668.21654 -668.21654 92.083532 -71.27194 233.15358 114.36895 -668.21654 0 Loop time of 0.0409799 on 1 procs for 18 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 = -668.213004563 -668.216536684 -668.216536684 Force two-norm initial, final = 0.496509 0.300424 Force max component initial, final = 0.405005 0.255079 Final line search alpha, max atom move = 1.07336e-07 2.73792e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029036 | 0.029036 | 0.029036 | 0.0 | 70.86 Neigh | 0.0075152 | 0.0075152 | 0.0075152 | 0.0 | 18.34 Comm | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.002939 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5870 -668.26392 -668.26392 -174.19206 -233.96612 151.38445 -439.9945 -668.26392 0 5880 -668.26518 -668.26518 37.648535 70.631305 62.991567 -20.677267 -668.26518 0 Loop time of 0.0402942 on 1 procs for 10 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 = -668.263917176 -668.265178384 -668.265178384 Force two-norm initial, final = 0.593303 0.126527 Force max component initial, final = 0.48134 0.0772677 Final line search alpha, max atom move = 7.37344e-07 5.69729e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02696 | 0.02696 | 0.02696 | 0.0 | 66.91 Neigh | 0.008692 | 0.008692 | 0.008692 | 0.0 | 21.57 Comm | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.003093 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5880 -668.32557 -668.32557 -296.63708 -161.85447 -14.592498 -713.46428 -668.32557 0 5898 -668.3299 -668.3299 201.80041 282.07403 191.69736 131.62983 -668.3299 0 Loop time of 0.0573409 on 1 procs for 18 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.325570354 -668.329895536 -668.329895536 Force two-norm initial, final = 0.841947 0.404668 Force max component initial, final = 0.78041 0.308467 Final line search alpha, max atom move = 6.18332e-08 1.90735e-08 Iterations, force evaluations = 18 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038685 | 0.038685 | 0.038685 | 0.0 | 67.47 Neigh | 0.011831 | 0.011831 | 0.011831 | 0.0 | 20.63 Comm | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.07 Other | | 0.004529 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5898 -668.40655 -668.40655 -142.22109 77.696235 136.74491 -641.10443 -668.40655 0 5900 -668.40687 -668.40687 -121.57763 -147.02916 -153.12031 -64.583428 -668.40687 0 5906 -668.40945 -668.40945 -41.503821 -124.16289 -138.49998 138.15141 -668.40945 0 Loop time of 0.0350728 on 1 procs for 8 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 = -668.406545974 -668.409452991 -668.409452991 Force two-norm initial, final = 0.763149 0.281773 Force max component initial, final = 0.701047 0.151402 Final line search alpha, max atom move = 1.01354e-07 1.53451e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026918 | 0.026918 | 0.026918 | 0.0 | 76.75 Neigh | 0.0040836 | 0.0040836 | 0.0040836 | 0.0 | 11.64 Comm | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 3.21 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002901 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5906 -668.49594 -668.49594 -325.94871 -181.96607 -167.13353 -628.74654 -668.49594 0 5929 -668.50544 -668.50544 24.947537 -17.254719 -32.578193 124.67552 -668.50544 0 Loop time of 0.0551701 on 1 procs for 23 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 = -668.49593977 -668.505437893 -668.505437893 Force two-norm initial, final = 0.808598 0.163629 Force max component initial, final = 0.687462 0.136334 Final line search alpha, max atom move = 2.94576e-07 4.01607e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033849 | 0.033849 | 0.033849 | 0.0 | 61.35 Neigh | 0.015295 | 0.015295 | 0.015295 | 0.0 | 27.72 Comm | 0.0023158 | 0.0023158 | 0.0023158 | 0.0 | 4.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.06 Other | | 0.00368 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 32 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5929 -668.60049 -668.60049 -182.82375 114.95987 -41.727961 -621.70317 -668.60049 0 5933 -668.60107 -668.60107 106.45813 -35.139202 33.706969 320.80664 -668.60107 0 Loop time of 0.026062 on 1 procs for 4 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 = -668.600493833 -668.601072769 -668.601072769 Force two-norm initial, final = 0.731022 0.423717 Force max component initial, final = 0.679555 0.350786 Final line search alpha, max atom move = 6.09202e-08 2.13699e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020081 | 0.020081 | 0.020081 | 0.0 | 77.05 Neigh | 0.0032001 | 0.0032001 | 0.0032001 | 0.0 | 12.28 Comm | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.07 Other | | 0.001938 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5933 -668.68791 -668.68791 -75.225808 125.28209 26.095013 -377.05453 -668.68791 0 5963 -668.7038 -668.7038 233.16421 305.21301 172.78158 221.49804 -668.7038 0 Loop time of 0.0599542 on 1 procs for 30 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.687905872 -668.703799005 -668.703799005 Force two-norm initial, final = 0.618317 0.461914 Force max component initial, final = 0.412093 0.333431 Final line search alpha, max atom move = 3.46208e-08 1.15436e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045618 | 0.045618 | 0.045618 | 0.0 | 76.09 Neigh | 0.0071843 | 0.0071843 | 0.0071843 | 0.0 | 11.98 Comm | 0.0019567 | 0.0019567 | 0.0019567 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.12 Other | | 0.005121 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5963 -668.79064 -668.79064 -9.2723397 367.74222 154.3956 -549.95484 -668.79064 0 5970 -668.79379 -668.79379 216.64597 475.75081 37.738891 136.44819 -668.79379 0 Loop time of 0.033 on 1 procs for 7 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.790644509 -668.793793336 -668.793793336 Force two-norm initial, final = 0.794231 0.549068 Force max component initial, final = 0.600862 0.519696 Final line search alpha, max atom move = 3.31057e-08 1.72049e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025813 | 0.025813 | 0.025813 | 0.0 | 78.22 Neigh | 0.0032079 | 0.0032079 | 0.0032079 | 0.0 | 9.72 Comm | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002907 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5970 -668.86872 -668.86872 -83.380689 367.9049 12.404112 -630.45108 -668.86872 0 5981 -668.87305 -668.87305 28.035112 39.970029 9.6167812 34.518526 -668.87305 0 Loop time of 0.0406291 on 1 procs for 11 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.868719452 -668.873053085 -668.873053085 Force two-norm initial, final = 0.844027 0.144318 Force max component initial, final = 0.68872 0.043645 Final line search alpha, max atom move = 4.37014e-07 1.90735e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028322 | 0.028322 | 0.028322 | 0.0 | 69.71 Neigh | 0.007623 | 0.007623 | 0.007623 | 0.0 | 18.76 Comm | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.003195 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5981 -668.93568 -668.93568 -303.21197 -207.20603 -3.0542891 -699.37559 -668.93568 0 5995 -668.94039 -668.94039 29.136678 21.235465 92.52134 -26.346772 -668.94039 0 Loop time of 0.045321 on 1 procs for 14 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 = -668.935682563 -668.940392128 -668.940392128 Force two-norm initial, final = 0.82561 0.177629 Force max component initial, final = 0.763922 0.101031 Final line search alpha, max atom move = 2.15355e-07 2.17574e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033136 | 0.033136 | 0.033136 | 0.0 | 73.11 Neigh | 0.0069652 | 0.0069652 | 0.0069652 | 0.0 | 15.37 Comm | 0.001545 | 0.001545 | 0.001545 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.003636 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5995 -668.98677 -668.98677 -268.17055 -277.90139 128.19554 -654.80579 -668.98677 0 6000 -668.98745 -668.98745 -192.05727 618.40004 -122.18784 -1072.384 -668.98745 0 6024 -668.99473 -668.99473 -34.245269 -13.416029 -98.783546 9.4637683 -668.99473 0 Loop time of 0.0641069 on 1 procs for 29 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 = -668.98676862 -668.994729337 -668.994729337 Force two-norm initial, final = 0.805329 0.1441 Force max component initial, final = 0.715092 0.107827 Final line search alpha, max atom move = 4.93626e-07 5.32263e-08 Iterations, force evaluations = 29 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043967 | 0.043967 | 0.043967 | 0.0 | 68.58 Neigh | 0.012972 | 0.012972 | 0.012972 | 0.0 | 20.24 Comm | 0.0023029 | 0.0023029 | 0.0023029 | 0.0 | 3.59 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.08 Other | | 0.004788 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6024 -669.01965 -669.01965 -243.56598 -294.69814 3.2613419 -439.26115 -669.01965 0 6027 -669.01973 -669.01973 36.10605 12.066252 124.5615 -28.309605 -669.01973 0 Loop time of 0.025167 on 1 procs for 3 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 = -669.019650645 -669.01973204 -669.01973204 Force two-norm initial, final = 0.595778 0.202317 Force max component initial, final = 0.479615 0.13598 Final line search alpha, max atom move = 2.80534e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021026 | 0.021026 | 0.021026 | 0.0 | 83.55 Neigh | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 4.27 Comm | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.002292 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6027 -669.01845 -669.01845 -56.332515 -214.09469 275.57057 -230.47343 -669.01845 0 6067 -669.02371 -669.02371 -53.607095 -65.927101 -61.703684 -33.190499 -669.02371 0 Loop time of 0.082381 on 1 procs for 40 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 = -669.018450642 -669.023711297 -669.023711297 Force two-norm initial, final = 0.481697 0.158547 Force max component initial, final = 0.300856 0.0719779 Final line search alpha, max atom move = 4.50737e-07 3.24431e-08 Iterations, force evaluations = 40 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055108 | 0.055108 | 0.055108 | 0.0 | 66.89 Neigh | 0.01789 | 0.01789 | 0.01789 | 0.0 | 21.72 Comm | 0.0030928 | 0.0030928 | 0.0030928 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.006225 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6067 -668.99775 -668.99775 -26.614761 -224.77117 117.97672 26.950166 -668.99775 0 6069 -668.99779 -668.99779 152.46071 168.32993 147.80049 141.25171 -668.99779 0 Loop time of 0.0188241 on 1 procs for 2 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.9977508 -668.997790919 -668.997790919 Force two-norm initial, final = 0.323125 0.331279 Force max component initial, final = 0.245381 0.183785 Final line search alpha, max atom move = 6.61185e-08 1.21516e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016573 | 0.016573 | 0.016573 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001709 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6069 -668.95118 -668.95118 282.82162 92.282819 316.5431 439.63893 -668.95118 0 6070 -668.95118 -668.95118 282.82162 92.282819 316.5431 439.63893 -668.95118 0 Loop time of 0.0250039 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 = -668.951181331 -668.951181331 -668.951181331 Force two-norm initial, final = 0.656109 0.656109 Force max component initial, final = 0.47992 0.47992 Final line search alpha, max atom move = 1.98715e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020848 | 0.020848 | 0.020848 | 0.0 | 83.38 Neigh | 0.001081 | 0.001081 | 0.001081 | 0.0 | 4.32 Comm | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.16 Other | | 0.002295 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6070 -668.89853 -668.89853 578.50702 252.9967 408.65055 1073.8738 -668.89853 0 6080 -668.90424 -668.90424 96.285581 105.40882 105.6279 77.820023 -668.90424 0 Loop time of 0.03635 on 1 procs for 10 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.898525833 -668.904244837 -668.904244837 Force two-norm initial, final = 1.34755 0.210058 Force max component initial, final = 1.17226 0.115334 Final line search alpha, max atom move = 1.54856e-07 1.78602e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025816 | 0.025816 | 0.025816 | 0.0 | 71.02 Neigh | 0.0063806 | 0.0063806 | 0.0063806 | 0.0 | 17.55 Comm | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.00284 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6080 -668.83855 -668.83855 307.38966 112.24416 224.78801 585.13681 -668.83855 0 6081 -668.83855 -668.83855 307.38966 112.24416 224.78801 585.13681 -668.83855 0 Loop time of 0.0238302 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 = -668.838546983 -668.838546983 -668.838546983 Force two-norm initial, final = 0.734307 0.734307 Force max component initial, final = 0.638891 0.638891 Final line search alpha, max atom move = 1.4927e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020323 | 0.020323 | 0.020323 | 0.0 | 85.28 Neigh | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 2.82 Comm | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.002135 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6081 -668.76642 -668.76642 566.19592 185.55598 295.02162 1218.0102 -668.76642 0 6093 -668.77429 -668.77429 289.16572 333.1188 319.94347 214.43489 -668.77429 0 Loop time of 0.042979 on 1 procs for 12 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 = -668.766416464 -668.774292148 -668.774292148 Force two-norm initial, final = 1.44853 0.602125 Force max component initial, final = 1.3299 0.363866 Final line search alpha, max atom move = 1.6372e-08 5.95721e-09 Iterations, force evaluations = 12 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030432 | 0.030432 | 0.030432 | 0.0 | 70.81 Neigh | 0.0074584 | 0.0074584 | 0.0074584 | 0.0 | 17.35 Comm | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 4.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.003189 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6093 -668.7119 -668.7119 536.19558 445.3732 325.37138 837.84214 -668.7119 0 6094 -668.7119 -668.7119 536.19558 445.3732 325.37138 837.84214 -668.7119 0 Loop time of 0.0201461 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 = -668.71189665 -668.71189665 -668.71189665 Force two-norm initial, final = 1.11613 1.11613 Force max component initial, final = 0.915003 0.915003 Final line search alpha, max atom move = 5.21132e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016687 | 0.016687 | 0.016687 | 0.0 | 82.83 Neigh | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 5.88 Comm | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001676 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6094 -668.65621 -668.65621 735.60205 471.11061 304.95427 1430.7413 -668.65621 0 6100 -668.66071 -668.66071 -1795.5407 -2603.1372 -2811.1681 27.683115 -668.66071 0 6103 -668.66409 -668.66409 118.02371 163.82679 139.03102 51.213305 -668.66409 0 Loop time of 0.0392549 on 1 procs for 9 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.6562103 -668.664085543 -668.664085543 Force two-norm initial, final = 1.70547 0.312284 Force max component initial, final = 1.5625 0.178986 Final line search alpha, max atom move = 1.28076e-07 2.29238e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027355 | 0.027355 | 0.027355 | 0.0 | 69.68 Neigh | 0.0072441 | 0.0072441 | 0.0072441 | 0.0 | 18.45 Comm | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 3.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.10 Other | | 0.003278 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6103 -668.62385 -668.62385 253.47441 117.38201 96.675979 546.36523 -668.62385 0 6104 -668.62385 -668.62385 253.47441 117.38201 96.675979 546.36523 -668.62385 0 Loop time of 0.0202949 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 = -668.623854599 -668.623854599 -668.623854599 Force two-norm initial, final = 0.641766 0.641766 Force max component initial, final = 0.596891 0.596891 Final line search alpha, max atom move = 1.59774e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016938 | 0.016938 | 0.016938 | 0.0 | 83.46 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 5.24 Comm | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001667 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6104 -668.59472 -668.59472 363.39734 39.841338 66.280663 984.07001 -668.59472 0 6142 -668.60266 -668.60266 82.939172 49.594041 52.311547 146.91193 -668.60266 0 Loop time of 0.0842779 on 1 procs for 38 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 = -668.59471794 -668.602660621 -668.602660621 Force two-norm initial, final = 1.09444 0.184806 Force max component initial, final = 1.07507 0.160451 Final line search alpha, max atom move = 2.63056e-07 4.22077e-08 Iterations, force evaluations = 38 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050596 | 0.050596 | 0.050596 | 0.0 | 60.04 Neigh | 0.024333 | 0.024333 | 0.024333 | 0.0 | 28.87 Comm | 0.0035839 | 0.0035839 | 0.0035839 | 0.0 | 4.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.07 Other | | 0.005703 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 54 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6142 -668.5878 -668.5878 183.07899 9.3895533 36.434459 503.41297 -668.5878 0 6143 -668.5878 -668.5878 183.07899 9.3895533 36.434459 503.41297 -668.5878 0 Loop time of 0.021538 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 = -668.5878002 -668.5878002 -668.5878002 Force two-norm initial, final = 0.557278 0.557278 Force max component initial, final = 0.550064 0.550064 Final line search alpha, max atom move = 3.4675e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017909 | 0.017909 | 0.017909 | 0.0 | 83.15 Neigh | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 4.48 Comm | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001991 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6143 -668.58539 -668.58539 290.86844 35.517095 42.265844 794.82239 -668.58539 0 6157 -668.58707 -668.58707 -19.926414 -120.06925 -5.4425499 65.732557 -668.58707 0 Loop time of 0.045254 on 1 procs for 14 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.58539215 -668.587072893 -668.587072893 Force two-norm initial, final = 0.877445 0.161818 Force max component initial, final = 0.868479 0.13122 Final line search alpha, max atom move = 2.97769e-07 3.90733e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032854 | 0.032854 | 0.032854 | 0.0 | 72.60 Neigh | 0.0071609 | 0.0071609 | 0.0071609 | 0.0 | 15.82 Comm | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Other | | 0.003632 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6157 -668.59781 -668.59781 88.792528 -24.178717 25.544919 265.01138 -668.59781 0 6158 -668.59781 -668.59781 88.792528 -24.178717 25.544919 265.01138 -668.59781 0 Loop time of 0.0165501 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 = -668.597807043 -668.597807043 -668.597807043 Force two-norm initial, final = 0.299732 0.299732 Force max component initial, final = 0.289617 0.289617 Final line search alpha, max atom move = 1.31715e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013669 | 0.013669 | 0.013669 | 0.0 | 82.59 Neigh | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 6.33 Comm | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001336 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6158 -668.62054 -668.62054 186.32302 110.90199 82.137363 365.9297 -668.62054 0 6159 -668.62054 -668.62054 186.32302 110.90199 82.137363 365.9297 -668.62054 0 Loop time of 0.015075 on 1 procs for 1 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.620543713 -668.620543713 -668.620543713 Force two-norm initial, final = 0.435253 0.435253 Force max component initial, final = 0.399906 0.399906 Final line search alpha, max atom move = 4.7695e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012729 | 0.012729 | 0.012729 | 0.0 | 84.44 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 4.76 Comm | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001107 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6159 -668.65437 -668.65437 239.83342 223.41419 157.31472 338.77135 -668.65437 0 6160 -668.65437 -668.65437 239.83342 223.41419 157.31472 338.77135 -668.65437 0 Loop time of 0.0164571 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 = -668.65437182 -668.65437182 -668.65437182 Force two-norm initial, final = 0.490554 0.490554 Force max component initial, final = 0.370226 0.370226 Final line search alpha, max atom move = 5.15185e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013949 | 0.013949 | 0.013949 | 0.0 | 84.76 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 4.35 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001277 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6160 -668.6975 -668.6975 209.15804 238.31272 233.47802 155.68336 -668.6975 0 6161 -668.6975 -668.6975 209.15804 238.31272 233.47802 155.68336 -668.6975 0 Loop time of 0.0172791 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 = -668.697496006 -668.697496006 -668.697496006 Force two-norm initial, final = 0.449082 0.449082 Force max component initial, final = 0.26044 0.26044 Final line search alpha, max atom move = 3.66179e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015299 | 0.015299 | 0.015299 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.12 Other | | 0.001475 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6161 -668.74711 -668.74711 79.111301 126.51699 286.68691 -175.87 -668.74711 0 6171 -668.75088 -668.75088 113.95636 53.032512 105.07227 183.76431 -668.75088 0 Loop time of 0.0265179 on 1 procs for 10 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 = -668.747110235 -668.750878175 -668.750878175 Force two-norm initial, final = 0.508403 0.251633 Force max component initial, final = 0.313305 0.200856 Final line search alpha, max atom move = 1.30417e-07 2.6195e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021172 | 0.021172 | 0.021172 | 0.0 | 79.84 Neigh | 0.0025079 | 0.0025079 | 0.0025079 | 0.0 | 9.46 Comm | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001992 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6171 -668.80667 -668.80667 -82.071506 -105.03909 110.39941 -251.57484 -668.80667 0 6181 -668.80842 -668.80842 59.18883 43.003505 78.493855 56.069132 -668.80842 0 Loop time of 0.0266349 on 1 procs for 10 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 = -668.806666526 -668.808417759 -668.808417759 Force two-norm initial, final = 0.374052 0.134022 Force max component initial, final = 0.274914 0.0857604 Final line search alpha, max atom move = 3.48429e-07 2.98814e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022236 | 0.022236 | 0.022236 | 0.0 | 83.48 Neigh | 0.001411 | 0.001411 | 0.001411 | 0.0 | 5.30 Comm | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.002203 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6181 -668.86421 -668.86421 -144.89761 -60.863119 26.111166 -399.94089 -668.86421 0 6184 -668.86433 -668.86433 87.515835 103.54585 130.17554 28.826118 -668.86433 0 Loop time of 0.0244281 on 1 procs for 3 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.864212502 -668.864331862 -668.864331862 Force two-norm initial, final = 0.483988 0.268055 Force max component initial, final = 0.437006 0.142219 Final line search alpha, max atom move = 1.34113e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019725 | 0.019725 | 0.019725 | 0.0 | 80.75 Neigh | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 8.07 Comm | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.001996 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6184 -668.91197 -668.91197 -93.769906 75.693935 25.717829 -382.72148 -668.91197 0 6200 -668.91805 -668.91805 -102.31737 -63.412865 -156.29512 -87.244117 -668.91805 0 Loop time of 0.0342739 on 1 procs for 16 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 = -668.911966395 -668.918047023 -668.918047023 Force two-norm initial, final = 0.538431 0.22359 Force max component initial, final = 0.418155 0.17074 Final line search alpha, max atom move = 2.33633e-07 3.98905e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024287 | 0.024287 | 0.024287 | 0.0 | 70.86 Neigh | 0.0064785 | 0.0064785 | 0.0064785 | 0.0 | 18.90 Comm | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002249 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6200 -668.95567 -668.95567 -257.11817 -27.650691 -300.91826 -442.78556 -668.95567 0 6207 -668.95685 -668.95685 328.49074 7.9126657 824.02999 153.52957 -668.95685 0 Loop time of 0.0237689 on 1 procs for 7 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 = -668.955669943 -668.95684621 -668.95684621 Force two-norm initial, final = 0.611079 0.919018 Force max component initial, final = 0.483742 0.900481 Final line search alpha, max atom move = 1.05907e-08 9.53674e-09 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019839 | 0.019839 | 0.019839 | 0.0 | 83.46 Neigh | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 5.77 Comm | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.001834 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6207 -668.97709 -668.97709 222.26009 83.922938 679.90868 -97.051331 -668.97709 0 6208 -668.97709 -668.97709 222.26009 83.922938 679.90868 -97.051331 -668.97709 0 Loop time of 0.0213251 on 1 procs for 1 steps with 116 atoms 112.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.977086584 -668.977086584 -668.977086584 Force two-norm initial, final = 0.763445 0.763445 Force max component initial, final = 0.742622 0.742622 Final line search alpha, max atom move = 1.2842e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018806 | 0.018806 | 0.018806 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.13 Other | | 0.001889 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6208 -668.97514 -668.97514 195.70593 208.97635 576.31101 -198.16959 -668.97514 0 6212 -668.9754 -668.9754 145.14548 133.42719 182.77565 119.23359 -668.9754 0 Loop time of 0.0275891 on 1 procs for 4 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 = -668.975143374 -668.975401322 -668.975401322 Force two-norm initial, final = 0.713432 0.302839 Force max component initial, final = 0.629469 0.199589 Final line search alpha, max atom move = 9.5564e-08 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023047 | 0.023047 | 0.023047 | 0.0 | 83.54 Neigh | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 4.15 Comm | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002548 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6212 -668.9499 -668.9499 207.14053 298.31205 138.12938 184.98016 -668.9499 0 6213 -668.9499 -668.9499 207.14053 298.31205 138.12938 184.98016 -668.9499 0 Loop time of 0.018271 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 = -668.949897561 -668.949897561 -668.949897561 Force two-norm initial, final = 0.424992 0.424992 Force max component initial, final = 0.325832 0.325832 Final line search alpha, max atom move = 5.85377e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016141 | 0.016141 | 0.016141 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001624 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6213 -668.90198 -668.90198 332.7011 452.90792 146.10343 399.09195 -668.90198 0 6216 -668.90198 -668.90198 291.1383 408.7216 108.34861 356.34468 -668.90198 0 Loop time of 0.0252779 on 1 procs for 3 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 = -668.901977742 -668.90198413 -668.90198413 Force two-norm initial, final = 0.698175 0.626134 Force max component initial, final = 0.49469 0.446431 Final line search alpha, max atom move = 2.13622e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0203 | 0.0203 | 0.0203 | 0.0 | 80.31 Neigh | 0.002166 | 0.002166 | 0.002166 | 0.0 | 8.57 Comm | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001996 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6216 -668.83419 -668.83419 438.39518 481.883 144.62215 688.68041 -668.83419 0 6217 -668.83419 -668.83419 438.39518 481.883 144.62215 688.68041 -668.83419 0 Loop time of 0.0237172 on 1 procs for 1 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.834192251 -668.834192251 -668.834192251 Force two-norm initial, final = 0.983431 0.983431 Force max component initial, final = 0.752225 0.752225 Final line search alpha, max atom move = 1.2678e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020187 | 0.020187 | 0.020187 | 0.0 | 85.12 Neigh | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 2.91 Comm | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.002124 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6217 -668.7489 -668.7489 571.43461 421.50686 183.49232 1109.3047 -668.7489 0 6218 -668.7489 -668.7489 571.43461 421.50686 183.49232 1109.3047 -668.7489 0 Loop time of 0.018388 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 = -668.748895171 -668.748895171 -668.748895171 Force two-norm initial, final = 1.40793 1.40793 Force max component initial, final = 1.21166 1.21166 Final line search alpha, max atom move = 3.9354e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015341 | 0.015341 | 0.015341 | 0.0 | 83.43 Neigh | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 5.69 Comm | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.00146 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6218 -668.64815 -668.64815 684.89408 237.36138 210.62446 1606.6964 -668.64815 0 6228 -668.66591 -668.66591 230.75156 -9.7346111 -162.2429 864.23219 -668.66591 0 Loop time of 0.040189 on 1 procs for 10 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 = -668.648150468 -668.665911593 -668.665911593 Force two-norm initial, final = 1.93599 0.972167 Force max component initial, final = 1.75495 0.944008 Final line search alpha, max atom move = 1.01664e-08 9.59718e-09 Iterations, force evaluations = 10 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029036 | 0.029036 | 0.029036 | 0.0 | 72.25 Neigh | 0.0065942 | 0.0065942 | 0.0065942 | 0.0 | 16.41 Comm | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.003165 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6228 -668.56409 -668.56409 339.47235 -207.19452 -159.49997 1385.1115 -668.56409 0 6254 -668.57037 -668.57037 10.409791 7.9634842 6.7686407 16.497247 -668.57037 0 Loop time of 0.068336 on 1 procs for 26 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 = -668.564094094 -668.570369434 -668.570369434 Force two-norm initial, final = 1.5712 0.0681229 Force max component initial, final = 1.5133 0.0186358 Final line search alpha, max atom move = 2.11763e-06 3.94636e-08 Iterations, force evaluations = 26 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043259 | 0.043259 | 0.043259 | 0.0 | 63.30 Neigh | 0.017787 | 0.017787 | 0.017787 | 0.0 | 26.03 Comm | 0.0025706 | 0.0025706 | 0.0025706 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.07 Other | | 0.004669 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 36 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6254 -668.47051 -668.47051 187.55079 -49.830627 -2.6711648 615.15415 -668.47051 0 6257 -668.4706 -668.4706 220.94645 179.8493 191.44281 291.54726 -668.4706 0 Loop time of 0.026746 on 1 procs for 3 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 = -668.470507789 -668.47059672 -668.47059672 Force two-norm initial, final = 0.710334 0.482273 Force max component initial, final = 0.672239 0.318525 Final line search alpha, max atom move = 3.27943e-08 1.04458e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020476 | 0.020476 | 0.020476 | 0.0 | 76.56 Neigh | 0.0031579 | 0.0031579 | 0.0031579 | 0.0 | 11.81 Comm | 0.000947 | 0.000947 | 0.000947 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.19 Other | | 0.002115 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6257 -668.37303 -668.37303 484.73724 288.14502 184.92535 981.14136 -668.37303 0 6299 -668.38651 -668.38651 60.285331 52.517891 67.986991 60.35111 -668.38651 0 Loop time of 0.070272 on 1 procs for 42 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.373027699 -668.386513525 -668.386513525 Force two-norm initial, final = 1.23356 0.147311 Force max component initial, final = 1.07218 0.0743291 Final line search alpha, max atom move = 5.13217e-07 3.8147e-08 Iterations, force evaluations = 42 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046726 | 0.046726 | 0.046726 | 0.0 | 66.49 Neigh | 0.016336 | 0.016336 | 0.016336 | 0.0 | 23.25 Comm | 0.0025098 | 0.0025098 | 0.0025098 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.004645 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 38 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6299 -668.31009 -668.31009 354.75158 262.37499 70.7743 731.10546 -668.31009 0 6300 -668.31013 -668.31013 -236.80514 -304.80478 -444.79347 39.182826 -668.31013 0 6309 -668.31255 -668.31255 151.65127 148.0507 78.731394 228.17171 -668.31255 0 Loop time of 0.038748 on 1 procs for 10 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 = -668.310090126 -668.312553463 -668.312553463 Force two-norm initial, final = 0.881068 0.342675 Force max component initial, final = 0.79922 0.249406 Final line search alpha, max atom move = 7.64756e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026545 | 0.026545 | 0.026545 | 0.0 | 68.51 Neigh | 0.0079355 | 0.0079355 | 0.0079355 | 0.0 | 20.48 Comm | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 3.62 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.03 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.002816 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6309 -668.25321 -668.25321 404.13145 314.50227 87.10775 810.78432 -668.25321 0 6326 -668.25809 -668.25809 98.574272 128.43423 58.187208 109.10138 -668.25809 0 Loop time of 0.0454979 on 1 procs for 17 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.253206762 -668.258085272 -668.258085272 Force two-norm initial, final = 0.972006 0.228586 Force max component initial, final = 0.886473 0.140459 Final line search alpha, max atom move = 1.36828e-07 1.92187e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029167 | 0.029167 | 0.029167 | 0.0 | 64.11 Neigh | 0.011529 | 0.011529 | 0.011529 | 0.0 | 25.34 Comm | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.18 Other | | 0.002942 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6326 -668.21546 -668.21546 278.34613 211.1214 63.750015 560.16697 -668.21546 0 6341 -668.21846 -668.21846 107.51245 189.7383 -62.141845 194.9409 -668.21846 0 Loop time of 0.0442798 on 1 procs for 15 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 = -668.215461857 -668.218463358 -668.218463358 Force two-norm initial, final = 0.692007 0.322723 Force max component initial, final = 0.612592 0.213173 Final line search alpha, max atom move = 9.80273e-08 2.08967e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030975 | 0.030975 | 0.030975 | 0.0 | 69.95 Neigh | 0.0082812 | 0.0082812 | 0.0082812 | 0.0 | 18.70 Comm | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.003433 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6341 -668.19252 -668.19252 220.15107 221.98466 -60.365473 498.83401 -668.19252 0 6351 -668.19418 -668.19418 210.48481 235.90145 161.20999 234.34298 -668.19418 0 Loop time of 0.0294209 on 1 procs for 10 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 = -668.192522757 -668.194182663 -668.194182663 Force two-norm initial, final = 0.621746 0.43744 Force max component initial, final = 0.545589 0.258028 Final line search alpha, max atom move = 3.69602e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020448 | 0.020448 | 0.020448 | 0.0 | 69.50 Neigh | 0.0059493 | 0.0059493 | 0.0059493 | 0.0 | 20.22 Comm | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.001951 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6351 -668.18558 -668.18558 269.81318 260.15791 157.45708 391.82456 -668.18558 0 6352 -668.18558 -668.18558 269.81318 260.15791 157.45708 391.82456 -668.18558 0 Loop time of 0.0237088 on 1 procs for 1 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.185576887 -668.185576887 -668.185576887 Force two-norm initial, final = 0.565559 0.565559 Force max component initial, final = 0.428585 0.428585 Final line search alpha, max atom move = 2.22517e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019769 | 0.019769 | 0.019769 | 0.0 | 83.38 Neigh | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 4.42 Comm | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.13 Other | | 0.002166 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6352 -668.19352 -668.19352 284.74596 295.9343 147.16163 411.14194 -668.19352 0 6353 -668.19352 -668.19352 284.74596 295.9343 147.16163 411.14194 -668.19352 0 Loop time of 0.01951 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.193519375 -668.193519375 -668.193519375 Force two-norm initial, final = 0.601022 0.601022 Force max component initial, final = 0.449715 0.449715 Final line search alpha, max atom move = 2.12062e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016536 | 0.016536 | 0.016536 | 0.0 | 84.75 Neigh | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 3.49 Comm | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001695 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6353 -668.21732 -668.21732 242.13127 322.94252 128.94745 274.50384 -668.21732 0 6354 -668.21732 -668.21732 242.13127 322.94252 128.94745 274.50384 -668.21732 0 Loop time of 0.016897 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 = -668.217315353 -668.217315353 -668.217315353 Force two-norm initial, final = 0.524208 0.524208 Force max component initial, final = 0.353241 0.353241 Final line search alpha, max atom move = 2.69979e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014177 | 0.014177 | 0.014177 | 0.0 | 83.90 Neigh | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 5.55 Comm | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001278 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6354 -668.25495 -668.25495 121.07411 294.56071 102.22697 -33.565349 -668.25495 0 6389 -668.26065 -668.26065 415.0802 334.52838 494.53109 416.18114 -668.26065 0 Loop time of 0.0585811 on 1 procs for 35 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.254947962 -668.260650529 -668.260650529 Force two-norm initial, final = 0.443299 0.820402 Force max component initial, final = 0.322196 0.540937 Final line search alpha, max atom move = 1.26042e-08 6.81808e-09 Iterations, force evaluations = 35 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043401 | 0.043401 | 0.043401 | 0.0 | 74.09 Neigh | 0.0086761 | 0.0086761 | 0.0086761 | 0.0 | 14.81 Comm | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.10 Other | | 0.004445 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6389 -668.31003 -668.31003 199.74051 211.22081 462.99206 -74.99134 -668.31003 0 6400 -668.31314 -668.31314 -44.133962 -17.872295 -60.403738 -54.125855 -668.31314 0 6406 -668.31351 -668.31351 161.33211 72.221843 231.23577 180.53871 -668.31351 0 Loop time of 0.042201 on 1 procs for 17 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.310030976 -668.313513931 -668.313513931 Force two-norm initial, final = 0.643269 0.336684 Force max component initial, final = 0.506377 0.252861 Final line search alpha, max atom move = 5.39004e-08 1.36293e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031087 | 0.031087 | 0.031087 | 0.0 | 73.66 Neigh | 0.0063548 | 0.0063548 | 0.0063548 | 0.0 | 15.06 Comm | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 3.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.003247 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6406 -668.37631 -668.37631 -127.04207 -129.93206 205.06631 -456.26046 -668.37631 0 6415 -668.37883 -668.37883 5.5243356 -38.887345 -1.4770857 56.937438 -668.37883 0 Loop time of 0.031775 on 1 procs for 9 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.376313311 -668.378831509 -668.378831509 Force two-norm initial, final = 0.615824 0.123547 Force max component initial, final = 0.498982 0.0622793 Final line search alpha, max atom move = 7.29404e-07 4.54268e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022483 | 0.022483 | 0.022483 | 0.0 | 70.76 Neigh | 0.005878 | 0.005878 | 0.005878 | 0.0 | 18.50 Comm | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002249 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6415 -668.45358 -668.45358 -301.87205 -230.24606 -16.005502 -659.3646 -668.45358 0 6426 -668.45823 -668.45823 114.15834 252.64264 -15.204723 105.0371 -668.45823 0 Loop time of 0.0279369 on 1 procs for 11 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 = -668.453582356 -668.458226453 -668.458226453 Force two-norm initial, final = 0.816515 0.326148 Force max component initial, final = 0.721022 0.276239 Final line search alpha, max atom move = 1.08224e-07 2.98958e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020616 | 0.020616 | 0.020616 | 0.0 | 73.79 Neigh | 0.0044713 | 0.0044713 | 0.0044713 | 0.0 | 16.00 Comm | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.001889 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6426 -668.54299 -668.54299 -144.0412 202.52214 -17.469282 -617.17646 -668.54299 0 6436 -668.5483 -668.5483 13.040059 -9.3066587 -29.690843 78.117679 -668.5483 0 Loop time of 0.0314631 on 1 procs for 10 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.542988413 -668.54830016 -668.54830016 Force two-norm initial, final = 0.764603 0.175892 Force max component initial, final = 0.674724 0.0854245 Final line search alpha, max atom move = 2.23279e-07 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022848 | 0.022848 | 0.022848 | 0.0 | 72.62 Neigh | 0.0052595 | 0.0052595 | 0.0052595 | 0.0 | 16.72 Comm | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.00227 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 15 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6436 -668.63585 -668.63585 -182.85161 97.365324 -31.905952 -614.0142 -668.63585 0 6447 -668.64184 -668.64184 172.70871 40.042932 -28.435425 506.51864 -668.64184 0 Loop time of 0.0398679 on 1 procs for 11 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 = -668.635845823 -668.641840011 -668.641840011 Force two-norm initial, final = 0.737747 0.579053 Force max component initial, final = 0.671167 0.553875 Final line search alpha, max atom move = 3.39427e-08 1.88e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028917 | 0.028917 | 0.028917 | 0.0 | 72.53 Neigh | 0.0063393 | 0.0063393 | 0.0063393 | 0.0 | 15.90 Comm | 0.00139 | 0.00139 | 0.00139 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.10 Other | | 0.003183 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6447 -668.72602 -668.72602 -13.877681 178.19879 -44.044642 -175.78719 -668.72602 0 6477 -668.73737 -668.73737 201.08925 248.26314 119.92859 235.07601 -668.73737 0 Loop time of 0.059381 on 1 procs for 30 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 = -668.726016852 -668.737365371 -668.737365371 Force two-norm initial, final = 0.382677 0.401704 Force max component initial, final = 0.194741 0.271217 Final line search alpha, max atom move = 5.42114e-08 1.4703e-08 Iterations, force evaluations = 30 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039355 | 0.039355 | 0.039355 | 0.0 | 66.27 Neigh | 0.013475 | 0.013475 | 0.013475 | 0.0 | 22.69 Comm | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.07 Other | | 0.004175 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6477 -668.81635 -668.81635 -39.592949 279.72268 85.299807 -483.80133 -668.81635 0 6479 -668.81656 -668.81656 167.36136 182.39348 156.76412 162.92647 -668.81656 0 Loop time of 0.0207171 on 1 procs for 2 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 = -668.816351822 -668.816558882 -668.816558882 Force two-norm initial, final = 0.648209 0.373462 Force max component initial, final = 0.528592 0.199227 Final line search alpha, max atom move = 6.69062e-08 1.33295e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017173 | 0.017173 | 0.017173 | 0.0 | 82.89 Neigh | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 4.97 Comm | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001869 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6479 -668.8797 -668.8797 -113.24868 58.867951 115.81634 -514.43034 -668.8797 0 6492 -668.88969 -668.88969 221.11482 437.04684 413.59742 -187.2998 -668.88969 0 Loop time of 0.03931 on 1 procs for 13 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 = -668.879697842 -668.889691865 -668.889691865 Force two-norm initial, final = 0.693456 0.704385 Force max component initial, final = 0.562012 0.477353 Final line search alpha, max atom move = 1.99784e-08 9.53674e-09 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028427 | 0.028427 | 0.028427 | 0.0 | 72.32 Neigh | 0.006516 | 0.006516 | 0.006516 | 0.0 | 16.58 Comm | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.002978 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6492 -668.94347 -668.94347 -76.11478 216.40388 398.38588 -843.1341 -668.94347 0 6500 -668.94586 -668.94586 -201.57212 -229.31374 -209.39546 -166.00716 -668.94586 0 6522 -668.94897 -668.94897 44.391437 55.744111 53.638199 23.792002 -668.94897 0 Loop time of 0.0764751 on 1 procs for 30 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 = -668.943466275 -668.948965727 -668.948965727 Force two-norm initial, final = 1.06339 0.125496 Force max component initial, final = 0.920873 0.060865 Final line search alpha, max atom move = 4.40634e-07 2.68192e-08 Iterations, force evaluations = 30 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048437 | 0.048437 | 0.048437 | 0.0 | 63.34 Neigh | 0.019615 | 0.019615 | 0.019615 | 0.0 | 25.65 Comm | 0.0029027 | 0.0029027 | 0.0029027 | 0.0 | 3.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.08 Other | | 0.005435 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6522 -668.98323 -668.98323 -196.35699 -187.1583 94.388298 -496.30096 -668.98323 0 6547 -668.98663 -668.98663 134.13654 137.12036 136.58774 128.70151 -668.98663 0 Loop time of 0.057466 on 1 procs for 25 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 = -668.983234975 -668.986629528 -668.986629528 Force two-norm initial, final = 0.612297 0.283041 Force max component initial, final = 0.542001 0.149724 Final line search alpha, max atom move = 1.32945e-07 1.99051e-08 Iterations, force evaluations = 25 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037175 | 0.037175 | 0.037175 | 0.0 | 64.69 Neigh | 0.014376 | 0.014376 | 0.014376 | 0.0 | 25.02 Comm | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.06 Other | | 0.003717 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 36 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6547 -668.99757 -668.99757 -8.6461021 -74.195912 243.40592 -195.14832 -668.99757 0 6549 -668.99765 -668.99765 44.698884 42.163539 -3.4341218 95.367234 -668.99765 0 Loop time of 0.015619 on 1 procs for 2 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.997570292 -668.997650875 -668.997650875 Force two-norm initial, final = 0.38272 0.191207 Force max component initial, final = 0.265774 0.104146 Final line search alpha, max atom move = 2.78918e-07 2.90482e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013226 | 0.013226 | 0.013226 | 0.0 | 84.68 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 4.46 Comm | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001232 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6549 -668.98406 -668.98406 11.135882 -114.69181 152.61733 -4.5178693 -668.98406 0 6565 -668.98829 -668.98829 53.431017 -79.000901 -137.21588 376.50983 -668.98829 0 Loop time of 0.0329189 on 1 procs for 16 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 = -668.984056273 -668.9882942 -668.9882942 Force two-norm initial, final = 0.248159 0.468708 Force max component initial, final = 0.166639 0.411205 Final line search alpha, max atom move = 4.87772e-08 2.00574e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025828 | 0.025828 | 0.025828 | 0.0 | 78.46 Neigh | 0.0034342 | 0.0034342 | 0.0034342 | 0.0 | 10.43 Comm | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002571 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6565 -668.95086 -668.95086 124.36053 -198.1713 46.958379 524.29452 -668.95086 0 6566 -668.95086 -668.95086 124.36053 -198.1713 46.958379 524.29452 -668.95086 0 Loop time of 0.0175011 on 1 procs for 1 steps with 116 atoms 114.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.950862647 -668.950862647 -668.950862647 Force two-norm initial, final = 0.657304 0.657304 Force max component initial, final = 0.5724 0.5724 Final line search alpha, max atom move = 1.6661e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014495 | 0.014495 | 0.014495 | 0.0 | 82.82 Neigh | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 6.26 Comm | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001378 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6566 -668.89404 -668.89404 277.61492 -270.74773 213.80161 889.79088 -668.89404 0 6591 -668.90096 -668.90096 70.478615 51.670843 65.472448 94.292554 -668.90096 0 Loop time of 0.0471201 on 1 procs for 25 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 = -668.894036357 -668.900960491 -668.900960491 Force two-norm initial, final = 1.11008 0.159157 Force max component initial, final = 0.971432 0.102913 Final line search alpha, max atom move = 2.64389e-07 2.7209e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031905 | 0.031905 | 0.031905 | 0.0 | 67.71 Neigh | 0.010254 | 0.010254 | 0.010254 | 0.0 | 21.76 Comm | 0.00175 | 0.00175 | 0.00175 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003169 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6591 -668.85169 -668.85169 334.184 192.4226 111.92147 698.20793 -668.85169 0 6600 -668.85281 -668.85281 -14.027048 80.33242 86.554407 -208.96797 -668.85281 0 6609 -668.85336 -668.85336 186.70788 445.05567 262.18861 -147.12062 -668.85336 0 Loop time of 0.053987 on 1 procs for 18 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 = -668.851685909 -668.853363101 -668.853363101 Force two-norm initial, final = 0.812301 0.588693 Force max component initial, final = 0.762386 0.48614 Final line search alpha, max atom move = 1.96173e-08 9.53674e-09 Iterations, force evaluations = 18 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039684 | 0.039684 | 0.039684 | 0.0 | 73.51 Neigh | 0.007971 | 0.007971 | 0.007971 | 0.0 | 14.76 Comm | 0.0018311 | 0.0018311 | 0.0018311 | 0.0 | 3.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.004428 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6609 -668.78291 -668.78291 387.21315 444.48321 358.73505 358.42119 -668.78291 0 6610 -668.78291 -668.78291 387.21315 444.48321 358.73505 358.42119 -668.78291 0 Loop time of 0.0217381 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 = -668.78291254 -668.78291254 -668.78291254 Force two-norm initial, final = 0.769055 0.769055 Force max component initial, final = 0.485388 0.485388 Final line search alpha, max atom move = 1.96477e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018201 | 0.018201 | 0.018201 | 0.0 | 83.73 Neigh | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 4.03 Comm | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.16 Other | | 0.001969 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6610 -668.7074 -668.7074 634.10517 520.06166 401.36 980.89385 -668.7074 0 6612 -668.70741 -668.70741 165.36767 65.148951 -39.428496 470.38254 -668.70741 0 Loop time of 0.0212662 on 1 procs for 2 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 = -668.707404437 -668.707410656 -668.707410656 Force two-norm initial, final = 1.35854 0.674319 Force max component initial, final = 1.07116 0.513712 Final line search alpha, max atom move = 1.85644e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016976 | 0.016976 | 0.016976 | 0.0 | 79.83 Neigh | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 8.90 Comm | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001737 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6612 -668.63449 -668.63449 408.51101 148.7305 -47.022961 1123.8255 -668.63449 0 6630 -668.65105 -668.65105 200.55843 179.92234 149.77486 271.9781 -668.65105 0 Loop time of 0.0497339 on 1 procs for 18 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.634490107 -668.651047845 -668.651047845 Force two-norm initial, final = 1.38856 0.41253 Force max component initial, final = 1.22745 0.296974 Final line search alpha, max atom move = 6.42261e-08 1.90735e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030794 | 0.030794 | 0.030794 | 0.0 | 61.92 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 27.11 Comm | 0.0019825 | 0.0019825 | 0.0019825 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.00343 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6630 -668.5946 -668.5946 370.36481 206.64387 80.242952 824.20761 -668.5946 0 6633 -668.59466 -668.59466 98.452997 139.28196 148.82167 7.2553632 -668.59466 0 Loop time of 0.0211959 on 1 procs for 3 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.594599574 -668.594661294 -668.594661294 Force two-norm initial, final = 0.966414 0.336264 Force max component initial, final = 0.900386 0.162627 Final line search alpha, max atom move = 6.41398e-08 1.04308e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016801 | 0.016801 | 0.016801 | 0.0 | 79.26 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 10.12 Comm | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001554 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6633 -668.54947 -668.54947 206.61192 71.701842 63.781962 484.35194 -668.54947 0 6634 -668.54947 -668.54947 206.61192 71.701842 63.781962 484.35194 -668.54947 0 Loop time of 0.017952 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 = -668.549473 -668.549473 -668.549473 Force two-norm initial, final = 0.645384 0.645384 Force max component initial, final = 0.529174 0.529174 Final line search alpha, max atom move = 1.80219e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01492 | 0.01492 | 0.01492 | 0.0 | 83.11 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 5.89 Comm | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.15 Other | | 0.00143 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6634 -668.51734 -668.51734 285.49902 -26.643561 -9.4866285 892.62725 -668.51734 0 6689 -668.53308 -668.53308 9.901087 -23.81235 45.845315 7.6702959 -668.53308 0 Loop time of 0.0889671 on 1 procs for 55 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 = -668.517336988 -668.53308052 -668.53308052 Force two-norm initial, final = 1.06505 0.0795295 Force max component initial, final = 0.975232 0.050113 Final line search alpha, max atom move = 1.07691e-06 5.39672e-08 Iterations, force evaluations = 55 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059261 | 0.059261 | 0.059261 | 0.0 | 66.61 Neigh | 0.020122 | 0.020122 | 0.020122 | 0.0 | 22.62 Comm | 0.0033569 | 0.0033569 | 0.0033569 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.08 Other | | 0.006152 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 55 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6689 -668.51839 -668.51839 77.777919 -74.928082 -3.1826014 311.44444 -668.51839 0 6690 -668.51839 -668.51839 77.777919 -74.928082 -3.1826014 311.44444 -668.51839 0 Loop time of 0.0169699 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 = -668.518393679 -668.518393679 -668.518393679 Force two-norm initial, final = 0.359528 0.359528 Force max component initial, final = 0.340357 0.340357 Final line search alpha, max atom move = 5.60396e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01444 | 0.01444 | 0.01444 | 0.0 | 85.09 Neigh | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 3.99 Comm | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001345 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6690 -668.51736 -668.51736 172.61387 -45.451866 -0.63149333 563.92497 -668.51736 0 6691 -668.51736 -668.51736 172.61387 -45.451866 -0.63149333 563.92497 -668.51736 0 Loop time of 0.0212381 on 1 procs for 1 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.517364519 -668.517364519 -668.517364519 Force two-norm initial, final = 0.627113 0.627113 Force max component initial, final = 0.616277 0.616277 Final line search alpha, max atom move = 3.09495e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017874 | 0.017874 | 0.017874 | 0.0 | 84.16 Neigh | 0.00103 | 0.00103 | 0.00103 | 0.0 | 4.85 Comm | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001728 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6691 -668.53017 -668.53017 289.75427 66.443785 53.843617 748.97541 -668.53017 0 6692 -668.53017 -668.53017 289.75427 66.443785 53.843617 748.97541 -668.53017 0 Loop time of 0.0226049 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 = -668.530170885 -668.530170885 -668.530170885 Force two-norm initial, final = 0.831948 0.831948 Force max component initial, final = 0.818507 0.818507 Final line search alpha, max atom move = 1.16514e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018534 | 0.018534 | 0.018534 | 0.0 | 81.99 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 3.00 Comm | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.002742 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6692 -668.55638 -668.55638 402.40542 220.74607 151.15643 835.31375 -668.55638 0 6693 -668.55638 -668.55638 402.40542 220.74607 151.15643 835.31375 -668.55638 0 Loop time of 0.0230498 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.55637542 -668.55637542 -668.55637542 Force two-norm initial, final = 0.965008 0.965008 Force max component initial, final = 0.91286 0.91286 Final line search alpha, max atom move = 1.04471e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01938 | 0.01938 | 0.01938 | 0.0 | 84.08 Neigh | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 4.28 Comm | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001977 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6693 -668.5948 -668.5948 464.53307 342.0862 267.68297 783.83005 -668.5948 0 6694 -668.5948 -668.5948 464.53307 342.0862 267.68297 783.83005 -668.5948 0 Loop time of 0.0170648 on 1 procs for 1 steps with 116 atoms 117.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.594802893 -668.594802893 -668.594802893 Force two-norm initial, final = 0.98478 0.98478 Force max component initial, final = 0.856597 0.856597 Final line search alpha, max atom move = 1.11333e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014119 | 0.014119 | 0.014119 | 0.0 | 82.74 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 6.28 Comm | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001322 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6694 -668.6434 -668.6434 430.22897 354.20305 373.78086 562.70302 -668.6434 0 6696 -668.6434 -668.6434 429.53248 353.52514 373.09742 561.97488 -668.6434 0 Loop time of 0.0257649 on 1 procs for 2 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 = -668.643395881 -668.643396008 -668.643396008 Force two-norm initial, final = 0.846772 0.845495 Force max component initial, final = 0.614942 0.614146 Final line search alpha, max atom move = 1.55285e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020538 | 0.020538 | 0.020538 | 0.0 | 79.71 Neigh | 0.0021667 | 0.0021667 | 0.0021667 | 0.0 | 8.41 Comm | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.14 Other | | 0.002157 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6696 -668.69904 -668.69904 289.13093 241.62642 442.68651 183.07985 -668.69904 0 6697 -668.69904 -668.69904 289.13093 241.62642 442.68651 183.07985 -668.69904 0 Loop time of 0.0199568 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 = -668.699035727 -668.699035727 -668.699035727 Force two-norm initial, final = 0.64592 0.64592 Force max component initial, final = 0.483784 0.483784 Final line search alpha, max atom move = 1.97128e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017522 | 0.017522 | 0.017522 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.13 Other | | 0.001826 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6697 -668.75761 -668.75761 86.237535 85.486914 460.40151 -287.17582 -668.75761 0 6700 -668.75847 -668.75847 720.63617 910.49142 1057.0279 194.38924 -668.75847 0 6709 -668.76412 -668.76412 106.71845 95.695083 148.41166 76.048595 -668.76412 0 Loop time of 0.0408919 on 1 procs for 12 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.757607365 -668.764123918 -668.764123918 Force two-norm initial, final = 0.738042 0.23032 Force max component initial, final = 0.503143 0.162144 Final line search alpha, max atom move = 1.20242e-07 1.94965e-08 Iterations, force evaluations = 12 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029838 | 0.029838 | 0.029838 | 0.0 | 72.97 Neigh | 0.0063953 | 0.0063953 | 0.0063953 | 0.0 | 15.64 Comm | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 3.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003197 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6709 -668.82527 -668.82527 -100.93138 19.758173 101.16584 -423.71816 -668.82527 0 6723 -668.82838 -668.82838 121.85661 160.19335 -102.81307 308.18954 -668.82838 0 Loop time of 0.03917 on 1 procs for 14 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.825271584 -668.828383363 -668.828383363 Force two-norm initial, final = 0.526992 0.398265 Force max component initial, final = 0.463018 0.336853 Final line search alpha, max atom move = 5.66226e-08 1.90735e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028405 | 0.028405 | 0.028405 | 0.0 | 72.52 Neigh | 0.0062966 | 0.0062966 | 0.0062966 | 0.0 | 16.08 Comm | 0.001405 | 0.001405 | 0.001405 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.11 Other | | 0.003019 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6723 -668.8843 -668.8843 -71.10015 162.89399 -209.46092 -166.73353 -668.8843 0 6725 -668.88442 -668.88442 221.83374 297.93335 172.54396 195.02392 -668.88442 0 Loop time of 0.023504 on 1 procs for 2 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.884296551 -668.884421533 -668.884421533 Force two-norm initial, final = 0.391793 0.472329 Force max component initial, final = 0.228856 0.325458 Final line search alpha, max atom move = 3.34642e-08 1.08912e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019606 | 0.019606 | 0.019606 | 0.0 | 83.41 Neigh | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 4.50 Comm | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002126 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6725 -668.92689 -668.92689 42.518144 311.66851 32.614845 -216.72892 -668.92689 0 6734 -668.93117 -668.93117 13.696405 -38.586242 42.336504 37.338955 -668.93117 0 Loop time of 0.0253508 on 1 procs for 9 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.926888225 -668.931166604 -668.931166604 Force two-norm initial, final = 0.522262 0.134697 Force max component initial, final = 0.34049 0.046253 Final line search alpha, max atom move = 5.78853e-07 2.67737e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020568 | 0.020568 | 0.020568 | 0.0 | 81.13 Neigh | 0.0020518 | 0.0020518 | 0.0020518 | 0.0 | 8.09 Comm | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.001931 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6734 -668.95889 -668.95889 -134.85405 -13.786174 -98.499982 -292.27601 -668.95889 0 6741 -668.96106 -668.96106 307.4202 369.47521 483.16683 69.618558 -668.96106 0 Loop time of 0.0252142 on 1 procs for 7 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 = -668.958893354 -668.961057004 -668.961057004 Force two-norm initial, final = 0.374264 0.673628 Force max component initial, final = 0.319289 0.527811 Final line search alpha, max atom move = 1.90057e-08 1.00314e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019048 | 0.019048 | 0.019048 | 0.0 | 75.55 Neigh | 0.0035944 | 0.0035944 | 0.0035944 | 0.0 | 14.26 Comm | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.06 Other | | 0.001735 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6741 -668.96832 -668.96832 228.13749 430.45714 382.22135 -128.26603 -668.96832 0 6746 -668.96853 -668.96853 27.721618 25.241432 20.066585 37.856836 -668.96853 0 Loop time of 0.023495 on 1 procs for 5 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 = -668.968323331 -668.968532332 -668.968532332 Force two-norm initial, final = 0.65056 0.106088 Force max component initial, final = 0.470145 0.0413591 Final line search alpha, max atom move = 1.00716e-06 4.16552e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019503 | 0.019503 | 0.019503 | 0.0 | 83.01 Neigh | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 6.21 Comm | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.07 Other | | 0.001825 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6746 -668.95208 -668.95208 38.819944 126.10257 -17.688279 8.045541 -668.95208 0 6747 -668.95208 -668.95208 38.819944 126.10257 -17.688279 8.045541 -668.95208 0 Loop time of 0.0177259 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 = -668.952079036 -668.952079036 -668.952079036 Force two-norm initial, final = 0.169234 0.169234 Force max component initial, final = 0.137738 0.137738 Final line search alpha, max atom move = 2.76952e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015878 | 0.015878 | 0.015878 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.001396 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6747 -668.91265 -668.91265 127.06106 235.21919 3.8149868 142.149 -668.91265 0 6748 -668.91265 -668.91265 127.06106 235.21919 3.8149868 142.149 -668.91265 0 Loop time of 0.021914 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 = -668.912646245 -668.912646245 -668.912646245 Force two-norm initial, final = 0.336404 0.336404 Force max component initial, final = 0.256924 0.256924 Final line search alpha, max atom move = 7.4238e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019262 | 0.019262 | 0.019262 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.002048 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6748 -668.85272 -668.85272 255.03617 291.22649 63.093592 410.78842 -668.85272 0 6756 -668.85272 -668.85272 211.66941 246.87445 25.490967 362.64281 -668.85272 0 Loop time of 0.0514722 on 1 procs for 8 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 = -668.852715712 -668.852722764 -668.852722764 Force two-norm initial, final = 0.623208 0.558122 Force max component initial, final = 0.448693 0.396108 Final line search alpha, max atom move = 2.40761e-08 9.53674e-09 Iterations, force evaluations = 8 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036696 | 0.036696 | 0.036696 | 0.0 | 71.29 Neigh | 0.0086584 | 0.0086584 | 0.0086584 | 0.0 | 16.82 Comm | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.09 Other | | 0.00423 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6756 -668.77498 -668.77498 340.61414 194.36577 91.586344 735.89031 -668.77498 0 6757 -668.77498 -668.77498 340.61414 194.36577 91.586344 735.89031 -668.77498 0 Loop time of 0.0234489 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.774979847 -668.774979847 -668.774979847 Force two-norm initial, final = 0.958597 0.958597 Force max component initial, final = 0.803806 0.803806 Final line search alpha, max atom move = 1.18645e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019621 | 0.019621 | 0.019621 | 0.0 | 83.68 Neigh | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 4.11 Comm | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.12 Other | | 0.002134 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6757 -668.68166 -668.68166 460.52846 34.618871 143.73468 1203.2318 -668.68166 0 6758 -668.68166 -668.68166 460.52846 34.618871 143.73468 1203.2318 -668.68166 0 Loop time of 0.0256112 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 = -668.681662001 -668.681662001 -668.681662001 Force two-norm initial, final = 1.48967 1.48967 Force max component initial, final = 1.31428 1.31428 Final line search alpha, max atom move = 3.62813e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021266 | 0.021266 | 0.021266 | 0.0 | 83.04 Neigh | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 4.19 Comm | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.15 Other | | 0.002419 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6758 -668.57559 -668.57559 598.44848 -150.89957 173.43441 1772.8106 -668.57559 0 6780 -668.60601 -668.60601 68.81289 83.860092 -46.942093 169.52067 -668.60601 0 Loop time of 0.0632491 on 1 procs for 22 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 = -668.57559152 -668.606005962 -668.606005962 Force two-norm initial, final = 2.16254 0.229054 Force max component initial, final = 1.93642 0.185088 Final line search alpha, max atom move = 2.00441e-07 3.70992e-08 Iterations, force evaluations = 22 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039815 | 0.039815 | 0.039815 | 0.0 | 62.95 Neigh | 0.016395 | 0.016395 | 0.016395 | 0.0 | 25.92 Comm | 0.002481 | 0.002481 | 0.002481 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.08 Other | | 0.004509 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 32 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6780 -668.50928 -668.50928 251.71478 47.478949 -54.315838 761.98122 -668.50928 0 6800 -668.51411 -668.51411 -31.676537 -10.137158 -10.542069 -74.350384 -668.51411 0 6807 -668.51488 -668.51488 370.66618 352.90759 355.01302 404.07792 -668.51488 0 Loop time of 0.058548 on 1 procs for 27 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 = -668.509281277 -668.514879205 -668.514879205 Force two-norm initial, final = 0.888307 0.706314 Force max component initial, final = 0.832589 0.441397 Final line search alpha, max atom move = 2.37182e-08 1.04691e-08 Iterations, force evaluations = 27 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040085 | 0.040085 | 0.040085 | 0.0 | 68.47 Neigh | 0.012286 | 0.012286 | 0.012286 | 0.0 | 20.98 Comm | 0.0020754 | 0.0020754 | 0.0020754 | 0.0 | 3.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.004032 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6807 -668.42739 -668.42739 621.17464 484.59692 329.38089 1049.5461 -668.42739 0 6808 -668.42739 -668.42739 621.17464 484.59692 329.38089 1049.5461 -668.42739 0 Loop time of 0.022563 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 = -668.427392954 -668.427392954 -668.427392954 Force two-norm initial, final = 1.33281 1.33281 Force max component initial, final = 1.14688 1.14688 Final line search alpha, max atom move = 4.15768e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018868 | 0.018868 | 0.018868 | 0.0 | 83.62 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 4.71 Comm | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.12 Other | | 0.001933 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6808 -668.34794 -668.34794 880.36645 650.86098 290.96727 1699.2711 -668.34794 0 6854 -668.3624 -668.3624 -6.5109151 -69.579758 52.96519 -2.9181771 -668.3624 0 Loop time of 0.085103 on 1 procs for 46 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 = -668.347935271 -668.362398982 -668.362398982 Force two-norm initial, final = 2.06314 0.113578 Force max component initial, final = 1.85687 0.0760666 Final line search alpha, max atom move = 9.53674e-07 7.25428e-08 Iterations, force evaluations = 46 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061093 | 0.061093 | 0.061093 | 0.0 | 71.79 Neigh | 0.014646 | 0.014646 | 0.014646 | 0.0 | 17.21 Comm | 0.002871 | 0.002871 | 0.002871 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.09 Other | | 0.006419 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 35 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6854 -668.30437 -668.30437 193.5552 43.15116 6.6432891 530.87116 -668.30437 0 6855 -668.30437 -668.30437 193.5552 43.15116 6.6432891 530.87116 -668.30437 0 Loop time of 0.0215549 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 = -668.304373737 -668.304373737 -668.304373737 Force two-norm initial, final = 0.619945 0.619945 Force max component initial, final = 0.580407 0.580407 Final line search alpha, max atom move = 1.64311e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017953 | 0.017953 | 0.017953 | 0.0 | 83.29 Neigh | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 5.09 Comm | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001848 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6855 -668.26001 -668.26001 321.77386 64.339188 -43.325704 944.3081 -668.26001 0 6856 -668.26001 -668.26001 321.77386 64.339188 -43.325704 944.3081 -668.26001 0 Loop time of 0.025466 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 = -668.260007549 -668.260007549 -668.260007549 Force two-norm initial, final = 1.08727 1.08727 Force max component initial, final = 1.03242 1.03242 Final line search alpha, max atom move = 9.23725e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021399 | 0.021399 | 0.021399 | 0.0 | 84.03 Neigh | 0.001091 | 0.001091 | 0.001091 | 0.0 | 4.28 Comm | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002233 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6856 -668.23203 -668.23203 398.72785 45.734967 -85.469013 1235.9176 -668.23203 0 6857 -668.23203 -668.23203 398.72785 45.734967 -85.469013 1235.9176 -668.23203 0 Loop time of 0.0253758 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 = -668.232033557 -668.232033557 -668.232033557 Force two-norm initial, final = 1.41366 1.41366 Force max component initial, final = 1.35124 1.35124 Final line search alpha, max atom move = 3.52888e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021453 | 0.021453 | 0.021453 | 0.0 | 84.54 Neigh | 0.00102 | 0.00102 | 0.00102 | 0.0 | 4.02 Comm | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.002155 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6857 -668.22241 -668.22241 454.47548 51.076688 -106.86485 1419.2146 -668.22241 0 6887 -668.2343 -668.2343 111.05528 93.253379 131.07453 108.83792 -668.2343 0 Loop time of 0.0700841 on 1 procs for 30 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 = -668.222412452 -668.234302548 -668.234302548 Force two-norm initial, final = 1.61606 0.228749 Force max component initial, final = 1.55164 0.143399 Final line search alpha, max atom move = 1.20949e-07 1.73439e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046167 | 0.046167 | 0.046167 | 0.0 | 65.87 Neigh | 0.015438 | 0.015438 | 0.015438 | 0.0 | 22.03 Comm | 0.0025294 | 0.0025294 | 0.0025294 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.09 Other | | 0.005887 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 30 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6887 -668.24384 -668.24384 143.57006 143.72537 135.44162 151.54319 -668.24384 0 6890 -668.24384 -668.24384 108.53041 108.42773 100.29891 116.8646 -668.24384 0 Loop time of 0.022963 on 1 procs for 3 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.243839706 -668.243841616 -668.243841616 Force two-norm initial, final = 0.284286 0.221671 Force max component initial, final = 0.165739 0.127813 Final line search alpha, max atom move = 1.49229e-07 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018329 | 0.018329 | 0.018329 | 0.0 | 79.82 Neigh | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 8.92 Comm | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.12 Other | | 0.001834 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6890 -668.26998 -668.26998 106.92411 173.8129 120.91351 26.045918 -668.26998 0 6891 -668.26998 -668.26998 106.92411 173.8129 120.91351 26.045918 -668.26998 0 Loop time of 0.015728 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 = -668.269981649 -668.269981649 -668.269981649 Force two-norm initial, final = 0.246307 0.246307 Force max component initial, final = 0.190098 0.190098 Final line search alpha, max atom move = 2.0067e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013902 | 0.013902 | 0.013902 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.15 Other | | 0.001374 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6891 -668.31038 -668.31038 38.585532 193.10055 149.36006 -226.70401 -668.31038 0 6900 -668.31144 -668.31144 -167.90793 -532.24756 -32.040178 60.563958 -668.31144 0 6915 -668.31262 -668.31262 138.94055 140.16909 3.2140051 273.43856 -668.31262 0 Loop time of 0.054045 on 1 procs for 24 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 = -668.310377755 -668.312622503 -668.312622503 Force two-norm initial, final = 0.390131 0.345638 Force max component initial, final = 0.247944 0.299125 Final line search alpha, max atom move = 6.37642e-08 1.90735e-08 Iterations, force evaluations = 24 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039071 | 0.039071 | 0.039071 | 0.0 | 72.29 Neigh | 0.009037 | 0.009037 | 0.009037 | 0.0 | 16.72 Comm | 0.0019071 | 0.0019071 | 0.0019071 | 0.0 | 3.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.003968 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6915 -668.36488 -668.36488 -19.949 61.678278 31.396857 -152.92213 -668.36488 0 6917 -668.36501 -668.36501 163.05768 105.48672 122.55765 261.12865 -668.36501 0 Loop time of 0.016479 on 1 procs for 2 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 = -668.364880006 -668.36501024 -668.36501024 Force two-norm initial, final = 0.275544 0.392408 Force max component initial, final = 0.16724 0.285609 Final line search alpha, max atom move = 3.868e-08 1.10474e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01398 | 0.01398 | 0.01398 | 0.0 | 84.84 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 4.28 Comm | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.15 Other | | 0.001223 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6917 -668.42624 -668.42624 -76.018907 -68.463723 145.52218 -305.11517 -668.42624 0 6924 -668.43199 -668.43199 190.5777 239.84023 206.2236 125.66927 -668.43199 0 Loop time of 0.026294 on 1 procs for 7 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 = -668.42624464 -668.43199486 -668.43199486 Force two-norm initial, final = 0.539752 0.392235 Force max component initial, final = 0.33366 0.262258 Final line search alpha, max atom move = 6.30304e-08 1.65302e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020453 | 0.020453 | 0.020453 | 0.0 | 77.78 Neigh | 0.0028512 | 0.0028512 | 0.0028512 | 0.0 | 10.84 Comm | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002069 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6924 -668.50552 -668.50552 -83.593158 63.256437 225.23339 -539.2693 -668.50552 0 6934 -668.5105 -668.5105 88.369272 63.582314 78.825678 122.69983 -668.5105 0 Loop time of 0.0372169 on 1 procs for 10 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.505521595 -668.510502315 -668.510502315 Force two-norm initial, final = 0.703611 0.21663 Force max component initial, final = 0.589607 0.134181 Final line search alpha, max atom move = 1.3279e-07 1.78178e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026505 | 0.026505 | 0.026505 | 0.0 | 71.22 Neigh | 0.0064626 | 0.0064626 | 0.0064626 | 0.0 | 17.36 Comm | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.11 Other | | 0.002908 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6934 -668.5932 -668.5932 -153.51371 16.434734 88.123846 -565.0997 -668.5932 0 6946 -668.59823 -668.59823 87.657625 116.94836 -86.305483 232.33 -668.59823 0 Loop time of 0.0378799 on 1 procs for 12 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 = -668.593202997 -668.598232385 -668.598232385 Force two-norm initial, final = 0.66767 0.313523 Force max component initial, final = 0.617743 0.254042 Final line search alpha, max atom move = 1.21089e-07 3.07616e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025969 | 0.025969 | 0.025969 | 0.0 | 68.56 Neigh | 0.0078394 | 0.0078394 | 0.0078394 | 0.0 | 20.70 Comm | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.002686 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6946 -668.68204 -668.68204 -105.32976 209.66538 -95.415834 -430.23883 -668.68204 0 6949 -668.68228 -668.68228 156.97844 198.77244 143.77587 128.38703 -668.68228 0 Loop time of 0.0245669 on 1 procs for 3 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.682039012 -668.682284189 -668.682284189 Force two-norm initial, final = 0.586986 0.389328 Force max component initial, final = 0.470235 0.217195 Final line search alpha, max atom move = 4.39087e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020505 | 0.020505 | 0.020505 | 0.0 | 83.47 Neigh | 0.001076 | 0.001076 | 0.001076 | 0.0 | 4.38 Comm | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.002233 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6949 -668.75619 -668.75619 -26.213818 299.5843 111.87071 -490.09646 -668.75619 0 6961 -668.76602 -668.76602 420.62134 281.48088 696.38737 283.99578 -668.76602 0 Loop time of 0.0418179 on 1 procs for 12 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.756188676 -668.766022044 -668.766022044 Force two-norm initial, final = 0.769429 0.905802 Force max component initial, final = 0.535605 0.761017 Final line search alpha, max atom move = 8.22795e-09 6.26161e-09 Iterations, force evaluations = 12 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029261 | 0.029261 | 0.029261 | 0.0 | 69.97 Neigh | 0.007724 | 0.007724 | 0.007724 | 0.0 | 18.47 Comm | 0.001606 | 0.001606 | 0.001606 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.11 Other | | 0.003181 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6961 -668.83487 -668.83487 186.03785 283.51473 637.74972 -363.15089 -668.83487 0 6990 -668.84507 -668.84507 148.15034 273.80208 314.10342 -143.45447 -668.84507 0 Loop time of 0.0752821 on 1 procs for 29 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 = -668.83486771 -668.845070304 -668.845070304 Force two-norm initial, final = 0.896663 0.492227 Force max component initial, final = 0.696767 0.343079 Final line search alpha, max atom move = 2.77976e-08 9.53674e-09 Iterations, force evaluations = 29 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048877 | 0.048877 | 0.048877 | 0.0 | 64.93 Neigh | 0.017866 | 0.017866 | 0.017866 | 0.0 | 23.73 Comm | 0.0029941 | 0.0029941 | 0.0029941 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.10 Other | | 0.005472 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 38 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6990 -668.90259 -668.90259 -123.95407 149.72738 255.36148 -776.95106 -668.90259 0 7000 -668.90571 -668.90571 189.50548 123.5697 78.281214 366.66551 -668.90571 0 7018 -668.90945 -668.90945 176.7318 271.93771 315.08308 -56.825387 -668.90945 0 Loop time of 0.063561 on 1 procs for 28 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 = -668.902592126 -668.909448403 -668.909448403 Force two-norm initial, final = 0.938052 0.463421 Force max component initial, final = 0.848765 0.344106 Final line search alpha, max atom move = 5.54291e-08 1.90735e-08 Iterations, force evaluations = 28 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042592 | 0.042592 | 0.042592 | 0.0 | 67.01 Neigh | 0.014049 | 0.014049 | 0.014049 | 0.0 | 22.10 Comm | 0.002336 | 0.002336 | 0.002336 | 0.0 | 3.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.09 Other | | 0.004504 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7018 -668.95256 -668.95256 -79.551786 87.224085 292.43433 -618.31377 -668.95256 0 7020 -668.95279 -668.95279 279.39844 302.07104 349.49615 186.62814 -668.95279 0 Loop time of 0.0155711 on 1 procs for 2 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.952558474 -668.952794406 -668.952794406 Force two-norm initial, final = 0.770391 0.568018 Force max component initial, final = 0.675325 0.381608 Final line search alpha, max atom move = 3.58137e-08 1.36668e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013219 | 0.013219 | 0.013219 | 0.0 | 84.90 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 4.49 Comm | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001202 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7020 -668.9735 -668.9735 99.607098 121.24311 387.71098 -210.1328 -668.9735 0 7033 -668.97665 -668.97665 74.055604 -54.797851 57.621454 219.34321 -668.97665 0 Loop time of 0.0364771 on 1 procs for 13 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 = -668.973497902 -668.976653109 -668.976653109 Force two-norm initial, final = 0.552843 0.284303 Force max component initial, final = 0.423403 0.239608 Final line search alpha, max atom move = 8.28273e-08 1.98461e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027137 | 0.027137 | 0.027137 | 0.0 | 74.40 Neigh | 0.0052958 | 0.0052958 | 0.0052958 | 0.0 | 14.52 Comm | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002762 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7033 -668.97425 -668.97425 -4.767318 -194.87912 165.62957 14.947601 -668.97425 0 7040 -668.97595 -668.97595 159.07295 172.6588 71.490286 233.06977 -668.97595 0 Loop time of 0.0261161 on 1 procs for 7 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 = -668.974246459 -668.975949986 -668.975949986 Force two-norm initial, final = 0.313864 0.354843 Force max component initial, final = 0.212809 0.254517 Final line search alpha, max atom move = 7.49399e-08 1.90735e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020498 | 0.020498 | 0.020498 | 0.0 | 78.49 Neigh | 0.0026653 | 0.0026653 | 0.0026653 | 0.0 | 10.21 Comm | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002095 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7040 -668.95066 -668.95066 178.86274 74.316409 228.22017 234.05164 -668.95066 0 7041 -668.95066 -668.95066 178.86274 74.316409 228.22017 234.05164 -668.95066 0 Loop time of 0.020823 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 = -668.950655274 -668.950655274 -668.950655274 Force two-norm initial, final = 0.380951 0.380951 Force max component initial, final = 0.255566 0.255566 Final line search alpha, max atom move = 7.46322e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017344 | 0.017344 | 0.017344 | 0.0 | 83.29 Neigh | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 4.30 Comm | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.14 Other | | 0.00191 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7041 -668.90531 -668.90531 273.93538 -4.9238042 396.94764 429.78231 -668.90531 0 7042 -668.90531 -668.90531 273.93538 -4.9238042 396.94764 429.78231 -668.90531 0 Loop time of 0.0178502 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 = -668.905314904 -668.905314904 -668.905314904 Force two-norm initial, final = 0.652012 0.652012 Force max component initial, final = 0.469289 0.469289 Final line search alpha, max atom move = 2.03217e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014859 | 0.014859 | 0.014859 | 0.0 | 83.25 Neigh | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 5.26 Comm | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001506 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7042 -668.84369 -668.84369 424.74478 -66.850517 541.4935 799.59135 -668.84369 0 7043 -668.84369 -668.84369 424.74478 -66.850517 541.4935 799.59135 -668.84369 0 Loop time of 0.0186729 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 = -668.843691319 -668.843691319 -668.843691319 Force two-norm initial, final = 1.08983 1.08983 Force max component initial, final = 0.873092 0.873092 Final line search alpha, max atom move = 5.46148e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015864 | 0.015864 | 0.015864 | 0.0 | 84.96 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 3.69 Comm | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.13 Other | | 0.001527 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7043 -668.79329 -668.79329 659.32061 52.325176 538.78128 1386.8554 -668.79329 0 7062 -668.80093 -668.80093 214.99283 274.73038 35.30337 334.94474 -668.80093 0 Loop time of 0.0523319 on 1 procs for 19 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 = -668.793288588 -668.800930237 -668.800930237 Force two-norm initial, final = 1.67499 0.478652 Force max component initial, final = 1.51434 0.365642 Final line search alpha, max atom move = 2.8681e-08 1.0487e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034078 | 0.034078 | 0.034078 | 0.0 | 65.12 Neigh | 0.012387 | 0.012387 | 0.012387 | 0.0 | 23.67 Comm | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.003847 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 28 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7062 -668.72512 -668.72512 405.72352 261.48932 108.34489 847.33635 -668.72512 0 7065 -668.72517 -668.72517 139.06259 166.80269 178.3421 72.042995 -668.72517 0 Loop time of 0.0256231 on 1 procs for 3 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.725121325 -668.725173198 -668.725173198 Force two-norm initial, final = 1.00398 0.363462 Force max component initial, final = 0.925446 0.19484 Final line search alpha, max atom move = 7.92377e-08 1.54387e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01968 | 0.01968 | 0.01968 | 0.0 | 76.81 Neigh | 0.0029759 | 0.0029759 | 0.0029759 | 0.0 | 11.61 Comm | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.002101 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7065 -668.64565 -668.64565 375.68323 241.89683 196.56655 688.58632 -668.64565 0 7081 -668.65433 -668.65433 10.612747 -37.702247 -5.1495088 74.689997 -668.65433 0 Loop time of 0.0531039 on 1 procs for 16 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 = -668.645654642 -668.654328027 -668.654328027 Force two-norm initial, final = 0.939283 0.131309 Force max component initial, final = 0.752138 0.0815822 Final line search alpha, max atom move = 3.72063e-07 3.03537e-08 Iterations, force evaluations = 16 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034968 | 0.034968 | 0.034968 | 0.0 | 65.85 Neigh | 0.01201 | 0.01201 | 0.01201 | 0.0 | 22.62 Comm | 0.0021617 | 0.0021617 | 0.0021617 | 0.0 | 4.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.003916 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 23 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7081 -668.58494 -668.58494 234.93069 81.0264 -53.560289 677.32595 -668.58494 0 7082 -668.58494 -668.58494 234.93069 81.0264 -53.560289 677.32595 -668.58494 0 Loop time of 0.019984 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.584939489 -668.584939489 -668.584939489 Force two-norm initial, final = 0.792987 0.792987 Force max component initial, final = 0.740004 0.740004 Final line search alpha, max atom move = 1.28874e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016939 | 0.016939 | 0.016939 | 0.0 | 84.76 Neigh | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 3.56 Comm | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001723 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7082 -668.52413 -668.52413 393.52161 108.41728 -149.6463 1221.7939 -668.52413 0 7083 -668.52413 -668.52413 393.52161 108.41728 -149.6463 1221.7939 -668.52413 0 Loop time of 0.0222721 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 = -668.524134327 -668.524134327 -668.524134327 Force two-norm initial, final = 1.41264 1.41264 Force max component initial, final = 1.33486 1.33486 Final line search alpha, max atom move = 3.5722e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018425 | 0.018425 | 0.018425 | 0.0 | 82.73 Neigh | 0.00104 | 0.00104 | 0.00104 | 0.0 | 4.67 Comm | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.12 Other | | 0.002104 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7083 -668.47556 -668.47556 480.46191 34.244435 -269.82834 1676.9696 -668.47556 0 7098 -668.48954 -668.48954 35.902425 72.407234 47.276161 -11.976119 -668.48954 0 Loop time of 0.0398278 on 1 procs for 15 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.475563524 -668.489541955 -668.489541955 Force two-norm initial, final = 1.92884 0.17443 Force max component initial, final = 1.83215 0.0791436 Final line search alpha, max atom move = 4.09081e-07 3.23762e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025684 | 0.025684 | 0.025684 | 0.0 | 64.49 Neigh | 0.0098412 | 0.0098412 | 0.0098412 | 0.0 | 24.71 Comm | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002738 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 24 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7098 -668.45888 -668.45888 77.564118 -26.074915 -67.586668 326.35394 -668.45888 0 7099 -668.45888 -668.45888 77.564118 -26.074915 -67.586668 326.35394 -668.45888 0 Loop time of 0.0151122 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 = -668.458884549 -668.458884549 -668.458884549 Force two-norm initial, final = 0.414544 0.414544 Force max component initial, final = 0.35666 0.35666 Final line search alpha, max atom move = 5.3478e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012815 | 0.012815 | 0.012815 | 0.0 | 84.80 Neigh | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 4.55 Comm | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001155 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7099 -668.4429 -668.4429 130.69532 -82.545373 -134.81248 609.4438 -668.4429 0 7100 -668.44295 -668.44295 -432.56262 -476.52769 -497.06673 -324.09345 -668.44295 0 7126 -668.44932 -668.44932 16.333125 14.363713 19.694743 14.940919 -668.44932 0 Loop time of 0.0464158 on 1 procs for 27 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.44289977 -668.449315161 -668.449315161 Force two-norm initial, final = 0.725988 0.0960677 Force max component initial, final = 0.666039 0.0224413 Final line search alpha, max atom move = 8.85876e-07 1.98802e-08 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032984 | 0.032984 | 0.032984 | 0.0 | 71.06 Neigh | 0.0085027 | 0.0085027 | 0.0085027 | 0.0 | 18.32 Comm | 0.001636 | 0.001636 | 0.001636 | 0.0 | 3.52 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.003247 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7126 -668.44989 -668.44989 98.947509 49.562572 22.975372 224.30458 -668.44989 0 7127 -668.44989 -668.44989 98.947509 49.562572 22.975372 224.30458 -668.44989 0 Loop time of 0.014086 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 = -668.449886825 -668.449886825 -668.449886825 Force two-norm initial, final = 0.27134 0.27134 Force max component initial, final = 0.245169 0.245169 Final line search alpha, max atom move = 1.55595e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011904 | 0.011904 | 0.011904 | 0.0 | 84.51 Neigh | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 5.05 Comm | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.001055 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7127 -668.46557 -668.46557 213.42362 171.83585 98.916782 369.51823 -668.46557 0 7128 -668.46557 -668.46557 213.42362 171.83585 98.916782 369.51823 -668.46557 0 Loop time of 0.0152791 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 = -668.465568626 -668.465568626 -668.465568626 Force two-norm initial, final = 0.469207 0.469207 Force max component initial, final = 0.40389 0.40389 Final line search alpha, max atom move = 4.72245e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012931 | 0.012931 | 0.012931 | 0.0 | 84.63 Neigh | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 4.45 Comm | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.07 Other | | 0.001209 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7128 -668.49551 -668.49551 324.02345 330.86459 226.58775 414.61801 -668.49551 0 7129 -668.49551 -668.49551 324.02345 330.86459 226.58775 414.61801 -668.49551 0 Loop time of 0.017724 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 = -668.495512153 -668.495512153 -668.495512153 Force two-norm initial, final = 0.636618 0.636618 Force max component initial, final = 0.453184 0.453184 Final line search alpha, max atom move = 2.10438e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014941 | 0.014941 | 0.014941 | 0.0 | 84.30 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 4.04 Comm | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.13 Other | | 0.001478 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7129 -668.53793 -668.53793 374.73553 440.79876 370.62517 312.78267 -668.53793 0 7130 -668.53793 -668.53793 374.73553 440.79876 370.62517 312.78267 -668.53793 0 Loop time of 0.0170021 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 = -668.537929008 -668.537929008 -668.537929008 Force two-norm initial, final = 0.721852 0.721852 Force max component initial, final = 0.4818 0.4818 Final line search alpha, max atom move = 1.9794e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015112 | 0.015112 | 0.015112 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000489 | 0.000489 | 0.000489 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.13 Other | | 0.001379 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7130 -668.5902 -668.5902 319.05213 428.61874 494.14196 34.395692 -668.5902 0 7157 -668.59173 -668.59173 59.682978 75.455796 45.204798 58.388342 -668.59173 0 Loop time of 0.0511198 on 1 procs for 27 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.590204911 -668.591725985 -668.591725985 Force two-norm initial, final = 0.735933 0.126264 Force max component initial, final = 0.540105 0.0824743 Final line search alpha, max atom move = 4.18553e-07 3.45199e-08 Iterations, force evaluations = 27 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040022 | 0.040022 | 0.040022 | 0.0 | 78.29 Neigh | 0.0053499 | 0.0053499 | 0.0053499 | 0.0 | 10.47 Comm | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.004006 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7157 -668.65206 -668.65206 -102.82062 -51.056184 122.558 -379.96368 -668.65206 0 7172 -668.65348 -668.65348 7.805839 -14.769996 10.12168 28.065833 -668.65348 0 Loop time of 0.030535 on 1 procs for 15 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.652064899 -668.653476468 -668.653476468 Force two-norm initial, final = 0.478202 0.0476199 Force max component initial, final = 0.415333 0.0306821 Final line search alpha, max atom move = 3.74144e-06 1.14795e-07 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021708 | 0.021708 | 0.021708 | 0.0 | 71.09 Neigh | 0.0057788 | 0.0057788 | 0.0057788 | 0.0 | 18.93 Comm | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.06 Other | | 0.001949 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7172 -668.71971 -668.71971 -206.57573 -148.617 29.869054 -500.97924 -668.71971 0 7179 -668.72098 -668.72098 649.83775 782.59478 353.29715 813.62131 -668.72098 0 Loop time of 0.026032 on 1 procs for 7 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 = -668.719706694 -668.720976353 -668.720976353 Force two-norm initial, final = 0.598866 1.29547 Force max component initial, final = 0.547566 0.889352 Final line search alpha, max atom move = 3.55799e-09 3.16431e-09 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019761 | 0.019761 | 0.019761 | 0.0 | 75.91 Neigh | 0.003479 | 0.003479 | 0.003479 | 0.0 | 13.36 Comm | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001918 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7179 -668.7865 -668.7865 441.33535 732.24269 315.34106 276.42229 -668.7865 0 7180 -668.7865 -668.7865 441.33535 732.24269 315.34106 276.42229 -668.7865 0 Loop time of 0.0154281 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 = -668.786500717 -668.786500717 -668.786500717 Force two-norm initial, final = 0.957252 0.957252 Force max component initial, final = 0.800065 0.800065 Final line search alpha, max atom move = 1.192e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013783 | 0.013783 | 0.013783 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.12 Other | | 0.001226 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7180 -668.84365 -668.84365 250.49111 742.18215 227.35076 -218.05957 -668.84365 0 7185 -668.84433 -668.84433 435.89352 408.02733 445.90648 453.74676 -668.84433 0 Loop time of 0.0220151 on 1 procs for 5 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 = -668.843645092 -668.844329075 -668.844329075 Force two-norm initial, final = 0.974331 0.922026 Force max component initial, final = 0.810925 0.49591 Final line search alpha, max atom move = 9.61539e-09 4.76837e-09 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017693 | 0.017693 | 0.017693 | 0.0 | 80.37 Neigh | 0.0020666 | 0.0020666 | 0.0020666 | 0.0 | 9.39 Comm | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.07 Other | | 0.001567 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7185 -668.88909 -668.88909 246.41279 406.02336 323.10253 10.112485 -668.88909 0 7193 -668.90304 -668.90304 199.8173 267.72399 61.767254 269.96065 -668.90304 0 Loop time of 0.026561 on 1 procs for 8 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 = -668.889088778 -668.903035287 -668.903035287 Force two-norm initial, final = 0.786057 0.470653 Force max component initial, final = 0.443597 0.294983 Final line search alpha, max atom move = 3.51254e-08 1.03614e-08 Iterations, force evaluations = 8 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021053 | 0.021053 | 0.021053 | 0.0 | 79.26 Neigh | 0.0027871 | 0.0027871 | 0.0027871 | 0.0 | 10.49 Comm | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.00189 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7193 -668.93766 -668.93766 15.639923 248.40318 -69.440307 -132.0431 -668.93766 0 7200 -668.94105 -668.94105 -1442.1966 -1093.9908 -1988.5751 -1244.024 -668.94105 0 7221 -668.94431 -668.94431 192.94632 418.5718 -41.281629 201.54879 -668.94431 0 Loop time of 0.0437679 on 1 procs for 28 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 = -668.937657664 -668.944311879 -668.944311879 Force two-norm initial, final = 0.396856 0.514149 Force max component initial, final = 0.271361 0.457188 Final line search alpha, max atom move = 4.24195e-08 1.93937e-08 Iterations, force evaluations = 28 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034313 | 0.034313 | 0.034313 | 0.0 | 78.40 Neigh | 0.0050724 | 0.0050724 | 0.0050724 | 0.0 | 11.59 Comm | 0.001323 | 0.001323 | 0.001323 | 0.0 | 3.02 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.04 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003002 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7221 -668.96074 -668.96074 64.902115 416.53495 -133.00084 -88.827767 -668.96074 0 7225 -668.96085 -668.96085 60.859682 35.912607 67.489962 79.176477 -668.96085 0 Loop time of 0.0193419 on 1 procs for 4 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.960742177 -668.960851276 -668.960851276 Force two-norm initial, final = 0.496429 0.153031 Force max component initial, final = 0.454964 0.0864911 Final line search alpha, max atom move = 2.7227e-07 2.35489e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016011 | 0.016011 | 0.016011 | 0.0 | 82.78 Neigh | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 7.43 Comm | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001333 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7225 -668.95403 -668.95403 22.800036 70.993221 40.334279 -42.927393 -668.95403 0 7229 -668.95409 -668.95409 216.5456 219.55334 228.20565 201.87783 -668.95409 0 Loop time of 0.0212531 on 1 procs for 4 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954026482 -668.954087938 -668.954087938 Force two-norm initial, final = 0.143583 0.422287 Force max component initial, final = 0.0775429 0.249247 Final line search alpha, max atom move = 4.08586e-08 1.01839e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01762 | 0.01762 | 0.01762 | 0.0 | 82.90 Neigh | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 7.02 Comm | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001532 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7229 -668.92415 -668.92415 266.50605 279.90038 266.89601 252.72177 -668.92415 0 7230 -668.92415 -668.92415 266.50605 279.90038 266.89601 252.72177 -668.92415 0 Loop time of 0.017144 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 = -668.924151765 -668.924151765 -668.924151765 Force two-norm initial, final = 0.516015 0.516015 Force max component initial, final = 0.305702 0.305702 Final line search alpha, max atom move = 3.11962e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014765 | 0.014765 | 0.014765 | 0.0 | 86.12 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 4.18 Comm | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001187 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7230 -668.87345 -668.87345 372.31538 314.05789 348.62707 454.26118 -668.87345 0 7237 -668.87413 -668.87413 351.066 56.188406 164.25451 832.75508 -668.87413 0 Loop time of 0.0272379 on 1 procs for 7 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.87345348 -668.874125258 -668.874125258 Force two-norm initial, final = 0.739843 0.940155 Force max component initial, final = 0.496136 0.909767 Final line search alpha, max atom move = 1.04826e-08 9.53674e-09 Iterations, force evaluations = 7 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020777 | 0.020777 | 0.020777 | 0.0 | 76.28 Neigh | 0.0036631 | 0.0036631 | 0.0036631 | 0.0 | 13.45 Comm | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.06 Other | | 0.001896 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7237 -668.80592 -668.80592 472.12618 8.6096895 257.20975 1150.5591 -668.80592 0 7238 -668.80592 -668.80592 472.12618 8.6096895 257.20975 1150.5591 -668.80592 0 Loop time of 0.0199571 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 = -668.805918184 -668.805918184 -668.805918184 Force two-norm initial, final = 1.32139 1.32139 Force max component initial, final = 1.25663 1.25663 Final line search alpha, max atom move = 3.79457e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017134 | 0.017134 | 0.017134 | 0.0 | 85.85 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 3.49 Comm | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001554 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7238 -668.72221 -668.72221 594.53331 -125.33818 334.94692 1573.9912 -668.72221 0 7240 -668.72229 -668.72229 -758.5938 -1199.1099 -903.72229 -172.9492 -668.72229 0 Loop time of 0.018712 on 1 procs for 2 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 = -668.72221324 -668.72229169 -668.72229169 Force two-norm initial, final = 1.83044 1.72341 Force max component initial, final = 1.7191 1.31034 Final line search alpha, max atom move = 3.24264e-09 4.24896e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015371 | 0.015371 | 0.015371 | 0.0 | 82.15 Neigh | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 7.24 Comm | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001396 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7240 -668.62639 -668.62639 -612.92249 -1342.344 -856.5755 360.15199 -668.62639 0 7243 -668.62716 -668.62716 245.19972 70.326305 215.54296 449.72989 -668.62716 0 Loop time of 0.0209889 on 1 procs for 3 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 = -668.626393404 -668.627155346 -668.627155346 Force two-norm initial, final = 1.92399 0.898818 Force max component initial, final = 1.46681 0.491084 Final line search alpha, max atom move = 9.70989e-09 4.76837e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017137 | 0.017137 | 0.017137 | 0.0 | 81.65 Neigh | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 7.62 Comm | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001595 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7243 -668.52455 -668.52455 450.31006 22.251821 229.97478 1098.7036 -668.52455 0 7244 -668.52455 -668.52455 450.31006 22.251821 229.97478 1098.7036 -668.52455 0 Loop time of 0.0174029 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 = -668.524548904 -668.524548904 -668.524548904 Force two-norm initial, final = 1.56154 1.56154 Force max component initial, final = 1.20022 1.20022 Final line search alpha, max atom move = 3.97292e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014817 | 0.014817 | 0.014817 | 0.0 | 85.14 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 4.31 Comm | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001332 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7244 -668.42272 -668.42272 705.18922 87.240761 209.42475 1818.9021 -668.42272 0 7261 -668.47661 -668.47661 186.69184 181.87273 192.63135 185.57144 -668.47661 0 Loop time of 0.03549 on 1 procs for 17 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 = -668.422723442 -668.476614135 -668.476614135 Force two-norm initial, final = 2.35052 0.395434 Force max component initial, final = 1.98696 0.210552 Final line search alpha, max atom move = 5.6771e-08 1.19532e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023951 | 0.023951 | 0.023951 | 0.0 | 67.49 Neigh | 0.0079944 | 0.0079944 | 0.0079944 | 0.0 | 22.53 Comm | 0.001276 | 0.001276 | 0.001276 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002239 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7261 -668.40272 -668.40272 411.46799 319.24923 123.33356 791.82118 -668.40272 0 7271 -668.40797 -668.40797 78.776864 88.061312 15.552252 132.71703 -668.40797 0 Loop time of 0.029232 on 1 procs for 10 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.402718361 -668.407970054 -668.407970054 Force two-norm initial, final = 1.00844 0.283988 Force max component initial, final = 0.865338 0.145033 Final line search alpha, max atom move = 1.31511e-07 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019737 | 0.019737 | 0.019737 | 0.0 | 67.52 Neigh | 0.0066047 | 0.0066047 | 0.0066047 | 0.0 | 22.59 Comm | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.001818 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7271 -668.35099 -668.35099 230.97318 145.62855 -77.01926 624.31025 -668.35099 0 7272 -668.35099 -668.35099 230.97318 145.62855 -77.01926 624.31025 -668.35099 0 Loop time of 0.016644 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 = -668.35099377 -668.35099377 -668.35099377 Force two-norm initial, final = 0.739582 0.739582 Force max component initial, final = 0.682432 0.682432 Final line search alpha, max atom move = 1.39746e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014215 | 0.014215 | 0.014215 | 0.0 | 85.41 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 4.55 Comm | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001196 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7272 -668.30749 -668.30749 314.3971 111.88858 -175.34838 1006.6511 -668.30749 0 7293 -668.31782 -668.31782 -137.79623 -171.45891 -102.10871 -139.82107 -668.31782 0 Loop time of 0.0433011 on 1 procs for 21 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.307490969 -668.31782182 -668.31782182 Force two-norm initial, final = 1.15693 0.307457 Force max component initial, final = 1.10037 0.187483 Final line search alpha, max atom move = 1.04713e-07 1.9632e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029836 | 0.029836 | 0.029836 | 0.0 | 68.90 Neigh | 0.0089743 | 0.0089743 | 0.0089743 | 0.0 | 20.73 Comm | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.002871 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7293 -668.29277 -668.29277 -91.984211 -218.5444 -176.05182 118.64359 -668.29277 0 7295 -668.2928 -668.2928 190.10204 132.10855 154.95281 283.24477 -668.2928 0 Loop time of 0.0160668 on 1 procs for 2 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.292771014 -668.292797846 -668.292797846 Force two-norm initial, final = 0.387891 0.429143 Force max component initial, final = 0.238964 0.309665 Final line search alpha, max atom move = 4.16449e-08 1.2896e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013641 | 0.013641 | 0.013641 | 0.0 | 84.90 Neigh | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 4.31 Comm | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001261 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7295 -668.28516 -668.28516 238.39537 130.91958 125.37961 458.8869 -668.28516 0 7298 -668.28517 -668.28517 189.56812 85.720708 80.19053 402.79312 -668.28517 0 Loop time of 0.0201969 on 1 procs for 3 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 = -668.285159559 -668.285166943 -668.285166943 Force two-norm initial, final = 0.582454 0.508653 Force max component initial, final = 0.501713 0.440387 Final line search alpha, max atom move = 4.33108e-08 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015997 | 0.015997 | 0.015997 | 0.0 | 79.21 Neigh | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 10.06 Comm | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001503 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7298 -668.29572 -668.29572 251.75598 156.16572 105.05762 494.04459 -668.29572 0 7299 -668.29572 -668.29572 251.75598 156.16572 105.05762 494.04459 -668.29572 0 Loop time of 0.0158381 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 = -668.29572199 -668.29572199 -668.29572199 Force two-norm initial, final = 0.618392 0.618392 Force max component initial, final = 0.540161 0.540161 Final line search alpha, max atom move = 1.76554e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013475 | 0.013475 | 0.013475 | 0.0 | 85.08 Neigh | 0.000669 | 0.000669 | 0.000669 | 0.0 | 4.22 Comm | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001213 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7299 -668.32358 -668.32358 306.02391 266.74943 174.41059 476.91169 -668.32358 0 7300 -668.32358 -668.32358 306.02391 266.74943 174.41059 476.91169 -668.32358 0 Loop time of 0.0192659 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.323579923 -668.323579923 -668.323579923 Force two-norm initial, final = 0.656428 0.656428 Force max component initial, final = 0.521429 0.521429 Final line search alpha, max atom move = 1.82896e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016434 | 0.016434 | 0.016434 | 0.0 | 85.30 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 3.59 Comm | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001553 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7300 -668.3665 -668.3665 303.93775 342.75878 264.89852 304.15595 -668.3665 0 7301 -668.3665 -668.3665 303.93775 342.75878 264.89852 304.15595 -668.3665 0 Loop time of 0.0162051 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 = -668.366500773 -668.366500773 -668.366500773 Force two-norm initial, final = 0.597611 0.597611 Force max component initial, final = 0.374753 0.374753 Final line search alpha, max atom move = 2.5448e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01342 | 0.01342 | 0.01342 | 0.0 | 82.81 Neigh | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 6.51 Comm | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001201 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7301 -668.42141 -668.42141 205.9931 314.96529 351.04986 -48.035854 -668.42141 0 7331 -668.42298 -668.42298 35.174251 -33.234123 11.316386 127.44049 -668.42298 0 Loop time of 0.054503 on 1 procs for 30 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 = -668.421405512 -668.422983628 -668.422983628 Force two-norm initial, final = 0.542188 0.158017 Force max component initial, final = 0.383819 0.139373 Final line search alpha, max atom move = 2.73704e-07 3.8147e-08 Iterations, force evaluations = 30 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034806 | 0.034806 | 0.034806 | 0.0 | 63.86 Neigh | 0.014175 | 0.014175 | 0.014175 | 0.0 | 26.01 Comm | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.00335 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7331 -668.48715 -668.48715 -164.32088 -175.22471 74.036488 -391.7744 -668.48715 0 7339 -668.48874 -668.48874 -162.12427 -118.46758 -156.72289 -211.18234 -668.48874 0 Loop time of 0.0215871 on 1 procs for 8 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 = -668.487150381 -668.488741448 -668.488741448 Force two-norm initial, final = 0.52134 0.324317 Force max component initial, final = 0.428366 0.230926 Final line search alpha, max atom move = 1.83455e-07 4.23645e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016859 | 0.016859 | 0.016859 | 0.0 | 78.10 Neigh | 0.002176 | 0.002176 | 0.002176 | 0.0 | 10.08 Comm | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.001505 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7339 -668.56094 -668.56094 -408.63267 -280.35165 -118.2091 -827.33728 -668.56094 0 7346 -668.5642 -668.5642 183.14213 345.11469 303.95877 -99.647073 -668.5642 0 Loop time of 0.0257189 on 1 procs for 7 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.560940394 -668.564203721 -668.564203721 Force two-norm initial, final = 1.00186 0.524742 Force max component initial, final = 0.904579 0.377279 Final line search alpha, max atom move = 2.80356e-08 1.05773e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019469 | 0.019469 | 0.019469 | 0.0 | 75.70 Neigh | 0.0034509 | 0.0034509 | 0.0034509 | 0.0 | 13.42 Comm | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.00193 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7346 -668.64205 -668.64205 -45.396258 289.70322 313.20941 -739.1014 -668.64205 0 7348 -668.64257 -668.64257 178.08956 180.50455 179.57537 174.18874 -668.64257 0 Loop time of 0.0163362 on 1 procs for 2 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 = -668.642048571 -668.642569888 -668.642569888 Force two-norm initial, final = 0.972253 0.434252 Force max component initial, final = 0.80788 0.197247 Final line search alpha, max atom move = 3.8745e-08 7.64232e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013889 | 0.013889 | 0.013889 | 0.0 | 85.02 Neigh | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 4.15 Comm | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001289 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7348 -668.71598 -668.71598 -10.868348 233.239 158.71942 -424.56346 -668.71598 0 7361 -668.7296 -668.7296 89.109697 -11.123183 113.30325 165.14902 -668.7296 0 Loop time of 0.030834 on 1 procs for 13 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.715979434 -668.729597099 -668.729597099 Force two-norm initial, final = 0.722147 0.250791 Force max component initial, final = 0.464031 0.180541 Final line search alpha, max atom move = 1.0646e-07 1.92203e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021663 | 0.021663 | 0.021663 | 0.0 | 70.26 Neigh | 0.006114 | 0.006114 | 0.006114 | 0.0 | 19.83 Comm | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.11 Other | | 0.001934 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7361 -668.80196 -668.80196 -111.08526 66.984649 51.535724 -451.77616 -668.80196 0 7368 -668.80436 -668.80436 510.13125 661.40683 773.90923 95.077674 -668.80436 0 Loop time of 0.025548 on 1 procs for 7 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 = -668.80195637 -668.804364749 -668.804364749 Force two-norm initial, final = 0.562174 1.12428 Force max component initial, final = 0.493674 0.845606 Final line search alpha, max atom move = 5.639e-09 4.76837e-09 Iterations, force evaluations = 7 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019515 | 0.019515 | 0.019515 | 0.0 | 76.38 Neigh | 0.003334 | 0.003334 | 0.003334 | 0.0 | 13.05 Comm | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001836 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7368 -668.86457 -668.86457 278.30597 641.6987 690.36413 -497.14491 -668.86457 0 7372 -668.86521 -668.86521 137.71338 111.11741 106.88233 195.1404 -668.86521 0 Loop time of 0.0218358 on 1 procs for 4 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 = -668.864568628 -668.865207257 -668.865207257 Force two-norm initial, final = 1.19589 0.384674 Force max component initial, final = 0.754198 0.213307 Final line search alpha, max atom move = 5.93241e-08 1.26542e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018172 | 0.018172 | 0.018172 | 0.0 | 83.22 Neigh | 0.001317 | 0.001317 | 0.001317 | 0.0 | 6.03 Comm | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001705 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7372 -668.90922 -668.90922 -104.75032 -9.0922391 28.008307 -333.16703 -668.90922 0 7400 -668.92503 -668.92503 561.53098 698.42717 451.40972 534.75606 -668.92503 0 7411 -668.92599 -668.92599 26.593587 55.903654 17.136519 6.7405896 -668.92599 0 Loop time of 0.054471 on 1 procs for 39 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 = -668.909215793 -668.92599421 -668.92599421 Force two-norm initial, final = 0.548787 0.0981503 Force max component initial, final = 0.363988 0.0610553 Final line search alpha, max atom move = 9.8587e-07 6.01926e-08 Iterations, force evaluations = 39 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038269 | 0.038269 | 0.038269 | 0.0 | 70.25 Neigh | 0.010624 | 0.010624 | 0.010624 | 0.0 | 19.50 Comm | 0.001941 | 0.001941 | 0.001941 | 0.0 | 3.56 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.06 Other | | 0.003587 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7411 -668.95774 -668.95774 -183.06723 -79.534033 -13.903373 -455.76428 -668.95774 0 7418 -668.95887 -668.95887 464.48825 538.80198 493.21642 361.44637 -668.95887 0 Loop time of 0.0242271 on 1 procs for 7 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 = -668.95774283 -668.958869359 -668.958869359 Force two-norm initial, final = 0.530044 0.893142 Force max component initial, final = 0.497811 0.588389 Final line search alpha, max atom move = 1.15514e-08 6.79669e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017577 | 0.017577 | 0.017577 | 0.0 | 72.55 Neigh | 0.0041835 | 0.0041835 | 0.0041835 | 0.0 | 17.27 Comm | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.001608 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7418 -668.9679 -668.9679 342.97332 427.9628 530.62158 70.335566 -668.9679 0 7457 -668.96791 -668.96791 269.18737 350.02343 449.09059 8.4480786 -668.96791 0 Loop time of 0.0835202 on 1 procs for 39 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 = -668.967900698 -668.967913084 -668.967913084 Force two-norm initial, final = 0.756277 0.631322 Force max component initial, final = 0.579428 0.490403 Final line search alpha, max atom move = 1.94467e-08 9.53674e-09 Iterations, force evaluations = 39 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073694 | 0.073694 | 0.073694 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023577 | 0.0023577 | 0.0023577 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.11 Other | | 0.007378 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7457 -668.95297 -668.95297 247.82362 278.55276 551.75722 -86.839108 -668.95297 0 7474 -668.95508 -668.95508 182.33626 197.55225 123.22968 226.22685 -668.95508 0 Loop time of 0.032125 on 1 procs for 17 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 = -668.952968663 -668.955084431 -668.955084431 Force two-norm initial, final = 0.690134 0.360657 Force max component initial, final = 0.602523 0.24711 Final line search alpha, max atom move = 4.74764e-08 1.17319e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023279 | 0.023279 | 0.023279 | 0.0 | 72.47 Neigh | 0.0055959 | 0.0055959 | 0.0055959 | 0.0 | 17.42 Comm | 0.001121 | 0.001121 | 0.001121 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.0021 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7474 -668.91781 -668.91781 243.44598 138.9094 270.9678 320.46074 -668.91781 0 7475 -668.91781 -668.91781 243.44598 138.9094 270.9678 320.46074 -668.91781 0 Loop time of 0.0153561 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 = -668.917810553 -668.917810553 -668.917810553 Force two-norm initial, final = 0.498454 0.498454 Force max component initial, final = 0.349936 0.349936 Final line search alpha, max atom move = 2.72528e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013026 | 0.013026 | 0.013026 | 0.0 | 84.82 Neigh | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 4.32 Comm | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.08 Other | | 0.001188 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -668.86144 -668.86144 359.59087 63.403866 426.3874 588.98134 -668.86144 0 7484 -668.8641 -668.8641 83.49555 14.874286 167.2127 68.399657 -668.8641 0 Loop time of 0.02214 on 1 procs for 9 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.861436 -668.864101484 -668.864101484 Force two-norm initial, final = 0.838099 0.218279 Force max component initial, final = 0.643155 0.182608 Final line search alpha, max atom move = 1.82534e-07 3.33321e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017061 | 0.017061 | 0.017061 | 0.0 | 77.06 Neigh | 0.002733 | 0.002733 | 0.002733 | 0.0 | 12.34 Comm | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.001604 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7484 -668.79573 -668.79573 231.88858 -59.763632 288.75074 466.67864 -668.79573 0 7485 -668.79573 -668.79573 231.88858 -59.763632 288.75074 466.67864 -668.79573 0 Loop time of 0.0160501 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 = -668.795730198 -668.795730198 -668.795730198 Force two-norm initial, final = 0.626348 0.626348 Force max component initial, final = 0.509676 0.509676 Final line search alpha, max atom move = 1.87114e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013643 | 0.013643 | 0.013643 | 0.0 | 85.00 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 4.22 Comm | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001218 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7485 -668.7464 -668.7464 433.49561 34.433065 245.57286 1020.4809 -668.7464 0 7488 -668.74653 -668.74653 272.66961 252.46925 280.45281 285.08678 -668.74653 0 Loop time of 0.019181 on 1 procs for 3 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.746399345 -668.746528645 -668.746528645 Force two-norm initial, final = 1.18611 0.597382 Force max component initial, final = 1.1145 0.311246 Final line search alpha, max atom move = 2.90337e-08 9.03662e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015074 | 0.015074 | 0.015074 | 0.0 | 78.59 Neigh | 0.0020707 | 0.0020707 | 0.0020707 | 0.0 | 10.80 Comm | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001407 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7488 -668.65894 -668.65894 462.42944 198.91 339.55028 848.82803 -668.65894 0 7489 -668.65894 -668.65894 462.42944 198.91 339.55028 848.82803 -668.65894 0 Loop time of 0.016593 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 = -668.658939101 -668.658939101 -668.658939101 Force two-norm initial, final = 1.14533 1.14533 Force max component initial, final = 0.927094 0.927094 Final line search alpha, max atom move = 5.14335e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014184 | 0.014184 | 0.014184 | 0.0 | 85.48 Neigh | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 4.05 Comm | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001255 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7489 -668.56769 -668.56769 700.16697 239.94341 348.69919 1511.8583 -668.56769 0 7494 -668.56778 -668.56778 409.34914 -12.072139 87.686227 1152.4333 -668.56778 0 Loop time of 0.025979 on 1 procs for 5 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 = -668.567693129 -668.567776097 -668.567776097 Force two-norm initial, final = 1.87407 1.47148 Force max component initial, final = 1.65126 1.25872 Final line search alpha, max atom move = 3.78826e-09 4.76837e-09 Iterations, force evaluations = 5 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019698 | 0.019698 | 0.019698 | 0.0 | 75.82 Neigh | 0.0036039 | 0.0036039 | 0.0036039 | 0.0 | 13.87 Comm | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.001816 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7494 -668.48099 -668.48099 646.55757 61.68552 43.776122 1834.2111 -668.48099 0 7500 -668.50095 -668.50095 -3956.1872 -5743.7038 -5770.8102 -354.04757 -668.50095 0 7545 -668.52632 -668.52632 104.58605 108.10616 117.94904 87.702964 -668.52632 0 Loop time of 0.0805008 on 1 procs for 51 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.480988197 -668.526321963 -668.526321963 Force two-norm initial, final = 2.23381 0.21064 Force max component initial, final = 2.00355 0.12894 Final line search alpha, max atom move = 1.35973e-07 1.75323e-08 Iterations, force evaluations = 51 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047181 | 0.047181 | 0.047181 | 0.0 | 58.61 Neigh | 0.025487 | 0.025487 | 0.025487 | 0.0 | 31.66 Comm | 0.0032022 | 0.0032022 | 0.0032022 | 0.0 | 3.98 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.07 Other | | 0.004547 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 69 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7545 -668.46739 -668.46739 255.60036 164.73173 4.5337925 597.53556 -668.46739 0 7546 -668.46739 -668.46739 255.60036 164.73173 4.5337925 597.53556 -668.46739 0 Loop time of 0.017869 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 = -668.467388431 -668.467388431 -668.467388431 Force two-norm initial, final = 0.693359 0.693359 Force max component initial, final = 0.653017 0.653017 Final line search alpha, max atom move = 1.46041e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015132 | 0.015132 | 0.015132 | 0.0 | 84.68 Neigh | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 4.15 Comm | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001449 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7546 -668.42012 -668.42012 329.48601 111.87651 -132.64648 1009.228 -668.42012 0 7564 -668.42414 -668.42414 -63.698969 -70.629316 -74.531546 -45.936044 -668.42414 0 Loop time of 0.037771 on 1 procs for 18 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 = -668.420121439 -668.424139879 -668.424139879 Force two-norm initial, final = 1.14643 0.151387 Force max component initial, final = 1.10294 0.0814923 Final line search alpha, max atom move = 6.74328e-07 5.49525e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023964 | 0.023964 | 0.023964 | 0.0 | 63.44 Neigh | 0.010029 | 0.010029 | 0.010029 | 0.0 | 26.55 Comm | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002311 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 26 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7564 -668.39293 -668.39293 -33.739788 -160.605 -199.33484 258.72048 -668.39293 0 7574 -668.39407 -668.39407 -64.0842 -115.43224 -103.30466 26.484297 -668.39407 0 Loop time of 0.0276661 on 1 procs for 10 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.392929785 -668.394067644 -668.394067644 Force two-norm initial, final = 0.421342 0.202398 Force max component initial, final = 0.282807 0.126188 Final line search alpha, max atom move = 2.7056e-07 3.41415e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019425 | 0.019425 | 0.019425 | 0.0 | 70.21 Neigh | 0.0054159 | 0.0054159 | 0.0054159 | 0.0 | 19.58 Comm | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.001819 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7574 -668.37909 -668.37909 -26.393915 -163.38597 -174.42717 258.6314 -668.37909 0 7576 -668.3791 -668.3791 131.81572 129.09202 127.1777 139.17743 -668.3791 0 Loop time of 0.015481 on 1 procs for 2 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.379092449 -668.379104805 -668.379104805 Force two-norm initial, final = 0.401178 0.274149 Force max component initial, final = 0.282728 0.152111 Final line search alpha, max atom move = 1.37702e-07 2.09459e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012469 | 0.012469 | 0.012469 | 0.0 | 80.54 Neigh | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 8.75 Comm | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001133 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7576 -668.38067 -668.38067 207.49397 168.68122 131.47578 322.3249 -668.38067 0 7577 -668.38067 -668.38067 207.49397 168.68122 131.47578 322.3249 -668.38067 0 Loop time of 0.01858 on 1 procs for 1 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.380667124 -668.380667124 -668.380667124 Force two-norm initial, final = 0.441536 0.441536 Force max component initial, final = 0.352337 0.352337 Final line search alpha, max atom move = 5.41342e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015809 | 0.015809 | 0.015809 | 0.0 | 85.09 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 3.73 Comm | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001546 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7577 -668.39872 -668.39872 312.62481 291.27272 210.87701 435.72469 -668.39872 0 7594 -668.40113 -668.40113 56.029735 65.127124 12.056561 90.905518 -668.40113 0 Loop time of 0.0346439 on 1 procs for 17 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 = -668.398717336 -668.401130307 -668.401130307 Force two-norm initial, final = 0.633333 0.142029 Force max component initial, final = 0.476296 0.0993705 Final line search alpha, max atom move = 3.52754e-07 3.50533e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023565 | 0.023565 | 0.023565 | 0.0 | 68.02 Neigh | 0.0076489 | 0.0076489 | 0.0076489 | 0.0 | 22.08 Comm | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002152 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7594 -668.43437 -668.43437 143.53613 209.12705 140.32955 81.151789 -668.43437 0 7595 -668.43437 -668.43437 143.53613 209.12705 140.32955 81.151789 -668.43437 0 Loop time of 0.0148201 on 1 procs for 1 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.434366706 -668.434366706 -668.434366706 Force two-norm initial, final = 0.300805 0.300805 Force max component initial, final = 0.228628 0.228628 Final line search alpha, max atom move = 8.34258e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013185 | 0.013185 | 0.013185 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001199 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7595 -668.48012 -668.48012 160.5609 287.97443 279.66467 -85.956399 -668.48012 0 7596 -668.48012 -668.48012 160.5609 287.97443 279.66467 -85.956399 -668.48012 0 Loop time of 0.0150828 on 1 procs for 1 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.480116768 -668.480116768 -668.480116768 Force two-norm initial, final = 0.470032 0.470032 Force max component initial, final = 0.314828 0.314828 Final line search alpha, max atom move = 3.02919e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013435 | 0.013435 | 0.013435 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001199 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7596 -668.53527 -668.53527 68.710182 239.58391 396.37933 -429.83269 -668.53527 0 7600 -668.53583 -668.53583 -584.72828 -257.81034 -239.95088 -1256.4236 -668.53583 0 7604 -668.53791 -668.53791 4.9183178 -2.6718469 0.59963026 16.82717 -668.53791 0 Loop time of 0.0243371 on 1 procs for 8 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 = -668.535269755 -668.537911861 -668.537911861 Force two-norm initial, final = 0.738061 0.0771446 Force max component initial, final = 0.469915 0.0184018 Final line search alpha, max atom move = 1.90735e-06 3.50987e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017555 | 0.017555 | 0.017555 | 0.0 | 72.13 Neigh | 0.0043015 | 0.0043015 | 0.0043015 | 0.0 | 17.67 Comm | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 3.59 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.00157 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7604 -668.60241 -668.60241 -184.45209 -145.86252 73.49909 -480.99285 -668.60241 0 7615 -668.60432 -668.60432 189.57692 148.11025 271.6496 148.97093 -668.60432 0 Loop time of 0.0260499 on 1 procs for 11 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 = -668.602406183 -668.60431641 -668.60431641 Force two-norm initial, final = 0.591767 0.383795 Force max component initial, final = 0.525827 0.296899 Final line search alpha, max atom move = 6.42423e-08 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020423 | 0.020423 | 0.020423 | 0.0 | 78.40 Neigh | 0.002919 | 0.002919 | 0.002919 | 0.0 | 11.21 Comm | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.001828 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7615 -668.67437 -668.67437 -36.075711 21.475915 294.3938 -424.09685 -668.67437 0 7617 -668.67469 -668.67469 165.13069 143.40652 153.1742 198.81136 -668.67469 0 Loop time of 0.0161169 on 1 procs for 2 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 = -668.674369381 -668.674686818 -668.674686818 Force two-norm initial, final = 0.616479 0.400225 Force max component initial, final = 0.463545 0.217354 Final line search alpha, max atom move = 6.61865e-08 1.43859e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013695 | 0.013695 | 0.013695 | 0.0 | 84.97 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 4.28 Comm | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001264 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7617 -668.74249 -668.74249 -41.81887 110.18074 128.31568 -363.95304 -668.74249 0 7619 -668.74285 -668.74285 305.55265 216.21699 207.36537 493.07558 -668.74285 0 Loop time of 0.0177009 on 1 procs for 2 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 = -668.742494975 -668.742849384 -668.742849384 Force two-norm initial, final = 0.613042 0.760554 Force max component initial, final = 0.397776 0.539034 Final line search alpha, max atom move = 1.10373e-08 5.9495e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015145 | 0.015145 | 0.015145 | 0.0 | 85.56 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.97 Comm | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001338 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7619 -668.8028 -668.8028 119.47406 245.05216 138.81308 -25.44307 -668.8028 0 7627 -668.81869 -668.81869 63.158365 74.34128 -0.65848415 115.7923 -668.81869 0 Loop time of 0.0243301 on 1 procs for 8 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 = -668.80280096 -668.818690385 -668.818690385 Force two-norm initial, final = 0.664823 0.262313 Force max component initial, final = 0.26779 0.126544 Final line search alpha, max atom move = 1.09208e-07 1.38197e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019083 | 0.019083 | 0.019083 | 0.0 | 78.43 Neigh | 0.0027895 | 0.0027895 | 0.0027895 | 0.0 | 11.47 Comm | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.001678 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7627 -668.87395 -668.87395 -146.29124 83.55977 -112.29758 -410.13591 -668.87395 0 7638 -668.88097 -668.88097 229.52494 319.58235 180.28903 188.70346 -668.88097 0 Loop time of 0.026933 on 1 procs for 11 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 = -668.873946189 -668.880971004 -668.880971004 Force two-norm initial, final = 0.553432 0.470241 Force max component initial, final = 0.448139 0.349095 Final line search alpha, max atom move = 3.23848e-08 1.13054e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021333 | 0.021333 | 0.021333 | 0.0 | 79.21 Neigh | 0.0027881 | 0.0027881 | 0.0027881 | 0.0 | 10.35 Comm | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.12 Other | | 0.001935 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7638 -668.92378 -668.92378 13.9314 269.66447 65.003881 -292.87415 -668.92378 0 7645 -668.9268 -668.9268 212.07296 436.17285 28.607907 171.43813 -668.9268 0 Loop time of 0.025085 on 1 procs for 7 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.923783643 -668.926798555 -668.926798555 Force two-norm initial, final = 0.484099 0.541265 Force max component initial, final = 0.31994 0.476419 Final line search alpha, max atom move = 2.85801e-08 1.36161e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019684 | 0.019684 | 0.019684 | 0.0 | 78.47 Neigh | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 11.66 Comm | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001709 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7645 -668.95216 -668.95216 40.964728 376.60774 -49.568576 -204.14498 -668.95216 0 7663 -668.95424 -668.95424 122.71298 109.36338 110.98776 147.78778 -668.95424 0 Loop time of 0.039326 on 1 procs for 18 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 = -668.952158008 -668.954235727 -668.954235727 Force two-norm initial, final = 0.502192 0.283345 Force max component initial, final = 0.41136 0.161451 Final line search alpha, max atom move = 1.12841e-07 1.82183e-08 Iterations, force evaluations = 18 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028145 | 0.028145 | 0.028145 | 0.0 | 71.57 Neigh | 0.0073028 | 0.0073028 | 0.0073028 | 0.0 | 18.57 Comm | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002525 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7663 -668.95721 -668.95721 36.494198 79.875884 98.243116 -68.636406 -668.95721 0 7667 -668.9574 -668.9574 337.16988 342.97707 336.30679 332.22579 -668.9574 0 Loop time of 0.0190558 on 1 procs for 4 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.957208698 -668.957402679 -668.957402679 Force two-norm initial, final = 0.230197 0.657856 Force max component initial, final = 0.107302 0.374566 Final line search alpha, max atom move = 2.58057e-08 9.66594e-09 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015688 | 0.015688 | 0.015688 | 0.0 | 82.32 Neigh | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 7.77 Comm | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001333 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7667 -668.93702 -668.93702 345.41688 347.62733 392.13693 296.48637 -668.93702 0 7668 -668.93702 -668.93702 345.41688 347.62733 392.13693 296.48637 -668.93702 0 Loop time of 0.015352 on 1 procs for 1 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.93702306 -668.93702306 -668.93702306 Force two-norm initial, final = 0.672763 0.672763 Force max component initial, final = 0.42825 0.42825 Final line search alpha, max atom move = 2.22691e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013808 | 0.013808 | 0.013808 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001145 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7668 -668.89532 -668.89532 425.14654 352.32558 496.40866 426.70538 -668.89532 0 7669 -668.89532 -668.89532 425.14654 352.32558 496.40866 426.70538 -668.89532 0 Loop time of 0.0177369 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 = -668.895316638 -668.895316638 -668.895316638 Force two-norm initial, final = 0.826122 0.826122 Force max component initial, final = 0.542124 0.542124 Final line search alpha, max atom move = 1.75914e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015123 | 0.015123 | 0.015123 | 0.0 | 85.26 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 3.92 Comm | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001408 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7669 -668.8352 -668.8352 538.38009 303.52824 615.96679 695.64523 -668.8352 0 7670 -668.8352 -668.8352 538.38009 303.52824 615.96679 695.64523 -668.8352 0 Loop time of 0.0171499 on 1 procs for 1 steps with 116 atoms 116.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.835203762 -668.835203762 -668.835203762 Force two-norm initial, final = 1.09816 1.09816 Force max component initial, final = 0.759709 0.759709 Final line search alpha, max atom move = 6.27658e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014694 | 0.014694 | 0.014694 | 0.0 | 85.68 Neigh | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 4.01 Comm | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001272 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7670 -668.75938 -668.75938 666.2492 192.91424 719.61881 1086.2145 -668.75938 0 7671 -668.75938 -668.75938 666.2492 192.91424 719.61881 1086.2145 -668.75938 0 Loop time of 0.0244598 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 = -668.759382455 -668.759382455 -668.759382455 Force two-norm initial, final = 1.50051 1.50051 Force max component initial, final = 1.18625 1.18625 Final line search alpha, max atom move = 4.01971e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020852 | 0.020852 | 0.020852 | 0.0 | 85.25 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 2.99 Comm | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002153 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7671 -668.6711 -668.6711 827.15891 87.983871 788.93289 1604.56 -668.6711 0 7682 -668.68542 -668.68542 -6.2829763 -412.59014 80.183765 313.55745 -668.68542 0 Loop time of 0.040195 on 1 procs for 11 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 = -668.671101365 -668.68541599 -668.68541599 Force two-norm initial, final = 2.05653 0.607541 Force max component initial, final = 1.75233 0.450812 Final line search alpha, max atom move = 2.11546e-08 9.53674e-09 Iterations, force evaluations = 11 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029475 | 0.029475 | 0.029475 | 0.0 | 73.33 Neigh | 0.0061538 | 0.0061538 | 0.0061538 | 0.0 | 15.31 Comm | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003142 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 13 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7682 -668.60242 -668.60242 198.43399 -377.98267 91.095735 882.18889 -668.60242 0 7683 -668.60242 -668.60242 198.43399 -377.98267 91.095735 882.18889 -668.60242 0 Loop time of 0.0208409 on 1 procs for 1 steps with 116 atoms 115.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.60242163 -668.60242163 -668.60242163 Force two-norm initial, final = 1.07388 1.07388 Force max component initial, final = 0.963829 0.963829 Final line search alpha, max atom move = 9.89464e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017573 | 0.017573 | 0.017573 | 0.0 | 84.32 Neigh | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 4.23 Comm | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001777 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7683 -668.52055 -668.52055 439.30192 -256.74955 57.901217 1516.7541 -668.52055 0 7684 -668.52055 -668.52055 439.30192 -256.74955 57.901217 1516.7541 -668.52055 0 Loop time of 0.0243621 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 = -668.520552395 -668.520552395 -668.520552395 Force two-norm initial, final = 1.72537 1.72537 Force max component initial, final = 1.65712 1.65712 Final line search alpha, max atom move = 2.87751e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020505 | 0.020505 | 0.020505 | 0.0 | 84.17 Neigh | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 4.24 Comm | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.002123 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7684 -668.4462 -668.4462 646.3472 -162.94576 -21.867192 2123.8546 -668.4462 0 7685 -668.4462 -668.4462 646.3472 -162.94576 -21.867192 2123.8546 -668.4462 0 Loop time of 0.0182312 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 = -668.446200834 -668.446200834 -668.446200834 Force two-norm initial, final = 2.39616 2.39616 Force max component initial, final = 2.3204 2.3204 Final line search alpha, max atom move = 2.05498e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015585 | 0.015585 | 0.015585 | 0.0 | 85.48 Neigh | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 3.88 Comm | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.00141 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7685 -668.3842 -668.3842 774.43668 -173.89586 -139.64939 2636.8553 -668.3842 0 7700 -668.41057 -668.41057 -721.57785 -1155.416 -1125.7275 116.40989 -668.41057 0 7743 -668.41404 -668.41404 22.843103 10.481303 -16.733874 74.781879 -668.41404 0 Loop time of 0.16742 on 1 procs for 58 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.38420014 -668.414036802 -668.414036802 Force two-norm initial, final = 2.97853 0.129085 Force max component initial, final = 2.88088 0.0816328 Final line search alpha, max atom move = 5.33202e-07 4.35268e-08 Iterations, force evaluations = 58 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10554 | 0.10554 | 0.10554 | 0.0 | 63.04 Neigh | 0.043335 | 0.043335 | 0.043335 | 0.0 | 25.88 Comm | 0.0064507 | 0.0064507 | 0.0064507 | 0.0 | 3.85 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.09 Other | | 0.01193 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7743 -668.37532 -668.37532 74.46935 -53.536125 -142.98404 419.92822 -668.37532 0 7747 -668.37537 -668.37537 17.007169 12.333943 1.8703264 36.817239 -668.37537 0 Loop time of 0.0289881 on 1 procs for 4 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 = -668.375323136 -668.375365789 -668.375365789 Force two-norm initial, final = 0.501068 0.119629 Force max component initial, final = 0.459042 0.0402384 Final line search alpha, max atom move = 4.74012e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023205 | 0.023205 | 0.023205 | 0.0 | 80.05 Neigh | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 8.17 Comm | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002491 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7747 -668.3518 -668.3518 49.408012 -57.403156 -93.30093 298.92812 -668.3518 0 7748 -668.3518 -668.3518 49.408012 -57.403156 -93.30093 298.92812 -668.3518 0 Loop time of 0.0192239 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 = -668.351804106 -668.351804106 -668.351804106 Force two-norm initial, final = 0.3781 0.3781 Force max component initial, final = 0.32678 0.32678 Final line search alpha, max atom move = 5.8368e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015902 | 0.015902 | 0.015902 | 0.0 | 82.72 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 5.73 Comm | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.14 Other | | 0.001629 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7748 -668.34508 -668.34508 104.45673 -61.02876 -125.74993 500.14889 -668.34508 0 7765 -668.3482 -668.3482 14.379395 0.03143979 -60.371272 103.47802 -668.3482 0 Loop time of 0.049314 on 1 procs for 17 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 = -668.345077893 -668.348198854 -668.348198854 Force two-norm initial, final = 0.593416 0.170217 Force max component initial, final = 0.546749 0.113101 Final line search alpha, max atom move = 3.56437e-07 4.03134e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030031 | 0.030031 | 0.030031 | 0.0 | 60.90 Neigh | 0.013845 | 0.013845 | 0.013845 | 0.0 | 28.08 Comm | 0.0019388 | 0.0019388 | 0.0019388 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003458 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 28 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7765 -668.35927 -668.35927 96.220051 83.563781 -18.975461 224.07183 -668.35927 0 7766 -668.35927 -668.35927 96.220051 83.563781 -18.975461 224.07183 -668.35927 0 Loop time of 0.02266 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 = -668.359265126 -668.359265126 -668.359265126 Force two-norm initial, final = 0.286237 0.286237 Force max component initial, final = 0.244974 0.244974 Final line search alpha, max atom move = 7.78593e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018764 | 0.018764 | 0.018764 | 0.0 | 82.81 Neigh | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 4.79 Comm | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.12 Other | | 0.002114 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7766 -668.38659 -668.38659 182.09558 217.21626 80.573437 248.49705 -668.38659 0 7767 -668.38659 -668.38659 182.09558 217.21626 80.573437 248.49705 -668.38659 0 Loop time of 0.020973 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 = -668.386585843 -668.386585843 -668.386585843 Force two-norm initial, final = 0.389084 0.389084 Force max component initial, final = 0.271677 0.271677 Final line search alpha, max atom move = 7.02064e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017426 | 0.017426 | 0.017426 | 0.0 | 83.09 Neigh | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 5.16 Comm | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001816 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7767 -668.428 -668.428 220.32249 322.94884 206.97133 131.04729 -668.428 0 7768 -668.428 -668.428 220.32249 322.94884 206.97133 131.04729 -668.428 0 Loop time of 0.0208218 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 = -668.428003144 -668.428003144 -668.428003144 Force two-norm initial, final = 0.4634 0.4634 Force max component initial, final = 0.353074 0.353074 Final line search alpha, max atom move = 5.40212e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018244 | 0.018244 | 0.018244 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001956 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7768 -668.48049 -668.48049 163.09119 322.09572 326.96114 -159.78331 -668.48049 0 7788 -668.48287 -668.48287 81.477356 65.141546 83.845457 95.445066 -668.48287 0 Loop time of 0.0561361 on 1 procs for 20 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 = -668.480489291 -668.482873499 -668.482873499 Force two-norm initial, final = 0.57404 0.171434 Force max component initial, final = 0.357461 0.104368 Final line search alpha, max atom move = 2.02531e-07 2.11378e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037751 | 0.037751 | 0.037751 | 0.0 | 67.25 Neigh | 0.012104 | 0.012104 | 0.012104 | 0.0 | 21.56 Comm | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.58 Other | | 0.00398 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7788 -668.54575 -668.54575 -83.260908 -52.03684 171.72373 -369.46962 -668.54575 0 7791 -668.54586 -668.54586 209.70916 213.13605 300.50111 115.49034 -668.54586 0 Loop time of 0.026195 on 1 procs for 3 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.545751884 -668.545863557 -668.545863557 Force two-norm initial, final = 0.469412 0.443635 Force max component initial, final = 0.403926 0.328463 Final line search alpha, max atom move = 5.80688e-08 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022046 | 0.022046 | 0.022046 | 0.0 | 84.16 Neigh | 0.00109 | 0.00109 | 0.00109 | 0.0 | 4.16 Comm | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.002286 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7791 -668.61397 -668.61397 -15.996111 54.543237 347.10937 -449.64094 -668.61397 0 7800 -668.61788 -668.61788 74.743231 160.56386 140.3365 -76.670666 -668.61788 0 Loop time of 0.0315552 on 1 procs for 9 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.613971141 -668.617878131 -668.617878131 Force two-norm initial, final = 0.702718 0.276642 Force max component initial, final = 0.49152 0.175514 Final line search alpha, max atom move = 9.85155e-08 1.72909e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023277 | 0.023277 | 0.023277 | 0.0 | 73.76 Neigh | 0.004195 | 0.004195 | 0.004195 | 0.0 | 13.29 Comm | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002367 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7800 -668.69007 -668.69007 -146.62496 90.437558 141.90186 -672.21429 -668.69007 0 7810 -668.69476 -668.69476 170.10215 244.6122 271.57593 -5.881676 -668.69476 0 Loop time of 0.0323999 on 1 procs for 10 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 = -668.690069001 -668.694756932 -668.694756932 Force two-norm initial, final = 0.818197 0.419509 Force max component initial, final = 0.734762 0.296775 Final line search alpha, max atom move = 6.03749e-08 1.79177e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021121 | 0.021121 | 0.021121 | 0.0 | 65.19 Neigh | 0.0073676 | 0.0073676 | 0.0073676 | 0.0 | 22.74 Comm | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002685 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7810 -668.76563 -668.76563 -25.43196 283.62634 226.23675 -586.15897 -668.76563 0 7812 -668.76604 -668.76604 103.50514 90.538901 85.035195 134.94132 -668.76604 0 Loop time of 0.0241082 on 1 procs for 2 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.765630677 -668.766043712 -668.766043712 Force two-norm initial, final = 0.802658 0.341314 Force max component initial, final = 0.640581 0.147523 Final line search alpha, max atom move = 6.91979e-08 1.02083e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019404 | 0.019404 | 0.019404 | 0.0 | 80.49 Neigh | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 3.67 Comm | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.12 Other | | 0.003067 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7812 -668.82621 -668.82621 -90.040477 129.80536 3.0012995 -402.92809 -668.82621 0 7815 -668.82662 -668.82662 102.22585 -18.796346 33.645311 291.82858 -668.82662 0 Loop time of 0.0238149 on 1 procs for 3 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.82621133 -668.826619918 -668.826619918 Force two-norm initial, final = 0.634571 0.537899 Force max component initial, final = 0.440315 0.318997 Final line search alpha, max atom move = 2.9896e-08 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018655 | 0.018655 | 0.018655 | 0.0 | 78.33 Neigh | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 8.41 Comm | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.002435 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7815 -668.87302 -668.87302 -109.4012 -56.626367 -70.266868 -201.31036 -668.87302 0 7841 -668.89831 -668.89831 219.90158 160.65457 278.10826 220.94192 -668.89831 0 Loop time of 0.054148 on 1 procs for 26 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 = -668.873017519 -668.898308837 -668.898308837 Force two-norm initial, final = 0.619803 0.432169 Force max component initial, final = 0.219973 0.303836 Final line search alpha, max atom move = 4.86192e-08 1.47723e-08 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036448 | 0.036448 | 0.036448 | 0.0 | 67.31 Neigh | 0.011306 | 0.011306 | 0.011306 | 0.0 | 20.88 Comm | 0.0025527 | 0.0025527 | 0.0025527 | 0.0 | 4.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.003795 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 30 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7841 -668.9379 -668.9379 0.93099282 79.973535 185.50271 -262.68326 -668.9379 0 7848 -668.93907 -668.93907 10.78443 -0.68062687 14.959271 18.074645 -668.93907 0 Loop time of 0.0265861 on 1 procs for 7 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 = -668.937898394 -668.939069898 -668.939069898 Force two-norm initial, final = 0.391704 0.111006 Force max component initial, final = 0.286934 0.029424 Final line search alpha, max atom move = 9.76094e-07 2.87206e-08 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022941 | 0.022941 | 0.022941 | 0.0 | 86.29 Neigh | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 2.66 Comm | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.98 Other | | 0.001977 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7848 -668.95854 -668.95854 -143.48655 -77.015324 -24.094693 -329.34964 -668.95854 0 7855 -668.95968 -668.95968 133.68709 274.32082 245.231 -118.49054 -668.95968 0 Loop time of 0.0294812 on 1 procs for 7 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.958537251 -668.959680321 -668.959680321 Force two-norm initial, final = 0.389319 0.436666 Force max component initial, final = 0.359741 0.299621 Final line search alpha, max atom move = 3.91466e-08 1.17291e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021787 | 0.021787 | 0.021787 | 0.0 | 73.90 Neigh | 0.0047326 | 0.0047326 | 0.0047326 | 0.0 | 16.05 Comm | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.001978 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7855 -668.95573 -668.95573 71.085358 232.41195 275.11705 -294.27293 -668.95573 0 7869 -668.95671 -668.95671 50.786505 -30.611603 -39.542946 222.51407 -668.95671 0 Loop time of 0.0473502 on 1 procs for 14 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.955731863 -668.956705864 -668.956705864 Force two-norm initial, final = 0.520302 0.273516 Force max component initial, final = 0.321389 0.243106 Final line search alpha, max atom move = 9.68e-08 2.35326e-08 Iterations, force evaluations = 14 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033651 | 0.033651 | 0.033651 | 0.0 | 71.07 Neigh | 0.0091269 | 0.0091269 | 0.0091269 | 0.0 | 19.28 Comm | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.002975 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7869 -668.92928 -668.92928 79.873436 -46.71534 53.680775 232.65487 -668.92928 0 7870 -668.92928 -668.92928 79.873436 -46.71534 53.680775 232.65487 -668.92928 0 Loop time of 0.0183549 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 = -668.929276146 -668.929276146 -668.929276146 Force two-norm initial, final = 0.303658 0.303658 Force max component initial, final = 0.25409 0.25409 Final line search alpha, max atom move = 7.50659e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015733 | 0.015733 | 0.015733 | 0.0 | 85.71 Neigh | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 3.64 Comm | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001349 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7870 -668.88099 -668.88099 172.19814 -76.900212 182.91264 410.58199 -668.88099 0 7871 -668.88099 -668.88099 172.19814 -76.900212 182.91264 410.58199 -668.88099 0 Loop time of 0.024616 on 1 procs for 1 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.880993821 -668.880993821 -668.880993821 Force two-norm initial, final = 0.553959 0.553959 Force max component initial, final = 0.44841 0.44841 Final line search alpha, max atom move = 2.12679e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020852 | 0.020852 | 0.020852 | 0.0 | 84.71 Neigh | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 4.57 Comm | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.12 Other | | 0.001965 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7871 -668.81496 -668.81496 295.56598 -158.39145 313.66262 731.42676 -668.81496 0 7872 -668.81496 -668.81496 295.56598 -158.39145 313.66262 731.42676 -668.81496 0 Loop time of 0.016006 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 = -668.814960176 -668.814960176 -668.814960176 Force two-norm initial, final = 0.970069 0.970069 Force max component initial, final = 0.798815 0.798815 Final line search alpha, max atom move = 1.19386e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0135 | 0.0135 | 0.0135 | 0.0 | 84.34 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 4.93 Comm | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001229 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7872 -668.73413 -668.73413 446.11026 -266.75754 416.67542 1188.4129 -668.73413 0 7882 -668.74582 -668.74582 128.7655 -35.854449 217.55267 204.59829 -668.74582 0 Loop time of 0.037967 on 1 procs for 10 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 = -668.734125789 -668.7458236 -668.7458236 Force two-norm initial, final = 1.52412 0.36141 Force max component initial, final = 1.2979 0.237633 Final line search alpha, max atom move = 8.02644e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026641 | 0.026641 | 0.026641 | 0.0 | 70.17 Neigh | 0.0069997 | 0.0069997 | 0.0069997 | 0.0 | 18.44 Comm | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002964 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7882 -668.69968 -668.69968 297.67968 36.134291 146.08917 710.81559 -668.69968 0 7883 -668.69968 -668.69968 297.67968 36.134291 146.08917 710.81559 -668.69968 0 Loop time of 0.022656 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 = -668.699681595 -668.699681595 -668.699681595 Force two-norm initial, final = 0.818738 0.818738 Force max component initial, final = 0.776457 0.776457 Final line search alpha, max atom move = 1.22824e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018896 | 0.018896 | 0.018896 | 0.0 | 83.40 Neigh | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 4.48 Comm | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.00206 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7883 -668.60909 -668.60909 473.44046 -24.056461 176.67671 1267.7011 -668.60909 0 7886 -668.60923 -668.60923 292.86718 251.98689 285.38747 341.22718 -668.60923 0 Loop time of 0.0299921 on 1 procs for 3 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.609091242 -668.609230652 -668.609230652 Force two-norm initial, final = 1.4483 0.67182 Force max component initial, final = 1.38477 0.37257 Final line search alpha, max atom move = 1.25693e-08 4.68295e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023219 | 0.023219 | 0.023219 | 0.0 | 77.42 Neigh | 0.0029917 | 0.0029917 | 0.0029917 | 0.0 | 9.97 Comm | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002713 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7886 -668.51654 -668.51654 527.44143 310.75429 277.30972 994.26029 -668.51654 0 7887 -668.51654 -668.51654 527.44143 310.75429 277.30972 994.26029 -668.51654 0 Loop time of 0.0252249 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 = -668.516542491 -668.516542491 -668.516542491 Force two-norm initial, final = 1.32336 1.32336 Force max component initial, final = 1.08616 1.08616 Final line search alpha, max atom move = 4.39012e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020966 | 0.020966 | 0.020966 | 0.0 | 83.12 Neigh | 0.001153 | 0.001153 | 0.001153 | 0.0 | 4.57 Comm | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.002309 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7887 -668.42898 -668.42898 769.90809 416.72615 226.14079 1666.8573 -668.42898 0 7900 -668.46114 -668.46114 -91.440263 -134.19267 -50.494129 -89.633985 -668.46114 0 7901 -668.46114 -668.46114 -91.440263 -134.19267 -50.494129 -89.633985 -668.46114 0 Loop time of 0.0387802 on 1 procs for 14 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 = -668.428984838 -668.461138315 -668.461138315 Force two-norm initial, final = 2.06814 0.248856 Force max component initial, final = 1.82092 0.146666 Final line search alpha, max atom move = 2.26523e-07 3.32232e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026712 | 0.026712 | 0.026712 | 0.0 | 68.88 Neigh | 0.0077348 | 0.0077348 | 0.0077348 | 0.0 | 19.95 Comm | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 3.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002903 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7901 -668.39712 -668.39712 79.59395 -60.158062 -149.71062 448.65053 -668.39712 0 7902 -668.39712 -668.39712 79.59395 -60.158062 -149.71062 448.65053 -668.39712 0 Loop time of 0.0208881 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 = -668.397121676 -668.397121676 -668.397121676 Force two-norm initial, final = 0.602253 0.602253 Force max component initial, final = 0.490371 0.490371 Final line search alpha, max atom move = 1.9448e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017704 | 0.017704 | 0.017704 | 0.0 | 84.76 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 3.38 Comm | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001843 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7902 -668.34607 -668.34607 172.15256 -92.157882 -269.79709 878.41265 -668.34607 0 7935 -668.36067 -668.36067 78.74528 75.094229 84.13571 77.005901 -668.36067 0 Loop time of 0.0701251 on 1 procs for 33 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 = -668.3460693 -668.360668506 -668.360668506 Force two-norm initial, final = 1.0909 0.171175 Force max component initial, final = 0.960097 0.0920074 Final line search alpha, max atom move = 2.6866e-07 2.47187e-08 Iterations, force evaluations = 33 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052169 | 0.052169 | 0.052169 | 0.0 | 74.39 Neigh | 0.0097749 | 0.0097749 | 0.0097749 | 0.0 | 13.94 Comm | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.09 Other | | 0.005763 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7935 -668.32924 -668.32924 120.91111 11.566181 -18.896194 370.06333 -668.32924 0 7936 -668.32924 -668.32924 120.91111 11.566181 -18.896194 370.06333 -668.32924 0 Loop time of 0.023212 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.329242903 -668.329242903 -668.329242903 Force two-norm initial, final = 0.425247 0.425247 Force max component initial, final = 0.404568 0.404568 Final line search alpha, max atom move = 4.71454e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019256 | 0.019256 | 0.019256 | 0.0 | 82.96 Neigh | 0.00103 | 0.00103 | 0.00103 | 0.0 | 4.44 Comm | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.12 Other | | 0.00216 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7936 -668.31427 -668.31427 162.8476 -22.53835 -76.625219 587.70636 -668.31427 0 7937 -668.31427 -668.31427 162.8476 -22.53835 -76.625219 587.70636 -668.31427 0 Loop time of 0.021744 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 = -668.314268396 -668.314268396 -668.314268396 Force two-norm initial, final = 0.667837 0.667837 Force max component initial, final = 0.642503 0.642503 Final line search alpha, max atom move = 1.48431e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018071 | 0.018071 | 0.018071 | 0.0 | 83.11 Neigh | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 4.68 Comm | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.00195 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7937 -668.31712 -668.31712 228.05523 20.288539 -71.773614 735.65077 -668.31712 0 7970 -668.32192 -668.32192 129.99704 134.75249 125.50467 129.73395 -668.32192 0 Loop time of 0.068563 on 1 procs for 33 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 = -668.317120318 -668.321916617 -668.321916617 Force two-norm initial, final = 0.826216 0.274561 Force max component initial, final = 0.804242 0.147351 Final line search alpha, max atom move = 1.5011e-07 2.21189e-08 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04092 | 0.04092 | 0.04092 | 0.0 | 59.68 Neigh | 0.020432 | 0.020432 | 0.020432 | 0.0 | 29.80 Comm | 0.0027304 | 0.0027304 | 0.0027304 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.09 Other | | 0.004421 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 44 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7970 -668.34225 -668.34225 198.34337 240.34833 188.56328 166.11851 -668.34225 0 7971 -668.34225 -668.34225 198.34337 240.34833 188.56328 166.11851 -668.34225 0 Loop time of 0.0174201 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 = -668.342252833 -668.342252833 -668.342252833 Force two-norm initial, final = 0.403435 0.403435 Force max component initial, final = 0.262799 0.262799 Final line search alpha, max atom move = 7.25783e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01544 | 0.01544 | 0.01544 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.00148 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7971 -668.37758 -668.37758 239.83143 349.38356 289.75863 80.352096 -668.37758 0 7972 -668.37758 -668.37758 239.83143 349.38356 289.75863 80.352096 -668.37758 0 Loop time of 0.0154722 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.377582578 -668.377582578 -668.377582578 Force two-norm initial, final = 0.532311 0.532311 Force max component initial, final = 0.382019 0.382019 Final line search alpha, max atom move = 2.49641e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013869 | 0.013869 | 0.013869 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.00115 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7972 -668.42492 -668.42492 204.03991 381.05833 398.95839 -167.897 -668.42492 0 7998 -668.42747 -668.42747 -56.830898 -124.82428 -133.73451 88.066093 -668.42747 0 Loop time of 0.069839 on 1 procs for 26 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 = -668.424921897 -668.427469361 -668.427469361 Force two-norm initial, final = 0.679501 0.225483 Force max component initial, final = 0.436224 0.146202 Final line search alpha, max atom move = 2.72164e-07 3.97909e-08 Iterations, force evaluations = 26 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045347 | 0.045347 | 0.045347 | 0.0 | 64.93 Neigh | 0.016968 | 0.016968 | 0.016968 | 0.0 | 24.30 Comm | 0.0027533 | 0.0027533 | 0.0027533 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.09 Other | | 0.004711 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7998 -668.48633 -668.48633 -197.07437 -210.97284 -42.869508 -337.38077 -668.48633 0 8000 -668.48643 -668.48643 -47.465108 -52.236768 -119.4935 29.334945 -668.48643 0 8006 -668.48725 -668.48725 298.61333 387.94621 206.66717 301.2266 -668.48725 0 Loop time of 0.0307281 on 1 procs for 8 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.486326558 -668.487249627 -668.487249627 Force two-norm initial, final = 0.460638 0.585379 Force max component initial, final = 0.368903 0.424173 Final line search alpha, max atom move = 2.24832e-08 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024333 | 0.024333 | 0.024333 | 0.0 | 79.19 Neigh | 0.0029521 | 0.0029521 | 0.0029521 | 0.0 | 9.61 Comm | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 3.16 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.04 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002433 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8006 -668.55441 -668.55441 76.691283 223.13211 264.72148 -257.77974 -668.55441 0 8015 -668.55484 -668.55484 96.101259 161.7504 169.0513 -42.497924 -668.55484 0 Loop time of 0.036834 on 1 procs for 9 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.554411741 -668.554841419 -668.554841419 Force two-norm initial, final = 0.526104 0.337989 Force max component initial, final = 0.289396 0.184792 Final line search alpha, max atom move = 1.03216e-07 1.90735e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02623 | 0.02623 | 0.02623 | 0.0 | 71.21 Neigh | 0.0063658 | 0.0063658 | 0.0063658 | 0.0 | 17.28 Comm | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002848 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8015 -668.6255 -668.6255 -139.66052 32.824706 194.50185 -646.3081 -668.6255 0 8026 -668.63512 -668.63512 711.99504 655.14159 1003.5969 477.24666 -668.63512 0 Loop time of 0.037292 on 1 procs for 11 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.62549969 -668.635116959 -668.635116959 Force two-norm initial, final = 0.847272 1.41409 Force max component initial, final = 0.706539 1.09678 Final line search alpha, max atom move = 4.42105e-09 4.84891e-09 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02687 | 0.02687 | 0.02687 | 0.0 | 72.05 Neigh | 0.0062475 | 0.0062475 | 0.0062475 | 0.0 | 16.75 Comm | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002849 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8026 -668.7115 -668.7115 505.53668 670.14973 985.76094 -139.30064 -668.7115 0 8029 -668.71201 -668.71201 269.08989 265.32211 304.45677 237.4908 -668.71201 0 Loop time of 0.027539 on 1 procs for 3 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 = -668.711503794 -668.712013493 -668.712013493 Force two-norm initial, final = 1.33898 0.577632 Force max component initial, final = 1.07715 0.332598 Final line search alpha, max atom move = 1.85972e-08 6.18539e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023103 | 0.023103 | 0.023103 | 0.0 | 83.89 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 3.85 Comm | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002526 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8029 -668.7801 -668.7801 82.135897 331.07639 250.85927 -335.52798 -668.7801 0 8033 -668.78128 -668.78128 791.16069 1169.3602 1158.3333 45.788598 -668.78128 0 Loop time of 0.0306411 on 1 procs for 4 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 = -668.780102192 -668.781276805 -668.781276805 Force two-norm initial, final = 0.73128 1.84371 Force max component initial, final = 0.366662 1.27774 Final line search alpha, max atom move = 3.22991e-09 4.127e-09 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022885 | 0.022885 | 0.022885 | 0.0 | 74.69 Neigh | 0.0042603 | 0.0042603 | 0.0042603 | 0.0 | 13.90 Comm | 0.001024 | 0.001024 | 0.001024 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002446 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8033 -668.83724 -668.83724 587.76868 1179.4267 1074.7154 -490.83602 -668.83724 0 8058 -668.85889 -668.85889 286.21822 405.51939 437.39465 15.740616 -668.85889 0 Loop time of 0.0592949 on 1 procs for 25 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.837241536 -668.858894364 -668.858894364 Force two-norm initial, final = 1.90783 0.662113 Force max component initial, final = 1.28853 0.477732 Final line search alpha, max atom move = 1.91649e-08 9.1557e-09 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039003 | 0.039003 | 0.039003 | 0.0 | 65.78 Neigh | 0.013868 | 0.013868 | 0.013868 | 0.0 | 23.39 Comm | 0.0021913 | 0.0021913 | 0.0021913 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.09 Other | | 0.004176 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8058 -668.91178 -668.91178 41.283827 337.57975 342.38417 -556.11243 -668.91178 0 8076 -668.91454 -668.91454 128.30674 10.910043 26.091369 347.91881 -668.91454 0 Loop time of 0.0433509 on 1 procs for 18 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 = -668.91178496 -668.91453628 -668.91453628 Force two-norm initial, final = 0.818799 0.389046 Force max component initial, final = 0.607472 0.380247 Final line search alpha, max atom move = 6.83792e-08 2.60009e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031213 | 0.031213 | 0.031213 | 0.0 | 72.00 Neigh | 0.0074971 | 0.0074971 | 0.0074971 | 0.0 | 17.29 Comm | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.11 Other | | 0.003145 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8076 -668.94988 -668.94988 -86.568671 -99.235995 -34.743847 -125.72617 -668.94988 0 8083 -668.95092 -668.95092 266.79823 353.46681 165.08584 281.84205 -668.95092 0 Loop time of 0.0315361 on 1 procs for 7 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.949879144 -668.950924947 -668.950924947 Force two-norm initial, final = 0.216692 0.530402 Force max component initial, final = 0.137327 0.386061 Final line search alpha, max atom move = 3.76923e-08 1.45515e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025589 | 0.025589 | 0.025589 | 0.0 | 81.14 Neigh | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 6.79 Comm | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.12 Other | | 0.002744 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8083 -668.96435 -668.96435 131.00023 260.40774 168.16932 -35.576385 -668.96435 0 8084 -668.96435 -668.96435 131.00023 260.40774 168.16932 -35.576385 -668.96435 0 Loop time of 0.0201359 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 = -668.96435338 -668.96435338 -668.96435338 Force two-norm initial, final = 0.353534 0.353534 Force max component initial, final = 0.284391 0.284391 Final line search alpha, max atom move = 6.70678e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017787 | 0.017787 | 0.017787 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001771 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8084 -668.95363 -668.95363 94.091535 204.4763 240.35293 -162.55463 -668.95363 0 8098 -668.95505 -668.95505 137.77271 76.94681 69.118728 267.2526 -668.95505 0 Loop time of 0.049031 on 1 procs for 14 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.953627669 -668.955054441 -668.955054441 Force two-norm initial, final = 0.39994 0.324722 Force max component initial, final = 0.262489 0.29194 Final line search alpha, max atom move = 9.96151e-08 2.90817e-08 Iterations, force evaluations = 14 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034947 | 0.034947 | 0.034947 | 0.0 | 71.28 Neigh | 0.0087469 | 0.0087469 | 0.0087469 | 0.0 | 17.84 Comm | 0.0016203 | 0.0016203 | 0.0016203 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003674 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8098 -668.92158 -668.92158 186.66985 38.261061 195.97269 325.7758 -668.92158 0 8099 -668.92158 -668.92158 186.66985 38.261061 195.97269 325.7758 -668.92158 0 Loop time of 0.0227559 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 = -668.921581074 -668.921581074 -668.921581074 Force two-norm initial, final = 0.43345 0.43345 Force max component initial, final = 0.355761 0.355761 Final line search alpha, max atom move = 5.36132e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018821 | 0.018821 | 0.018821 | 0.0 | 82.71 Neigh | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 4.76 Comm | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.13 Other | | 0.002123 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8099 -668.86826 -668.86826 291.12663 -20.980278 342.41953 551.94063 -668.86826 0 8100 -668.86826 -668.86826 291.12663 -20.980278 342.41953 551.94063 -668.86826 0 Loop time of 0.022156 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 = -668.868263966 -668.868263966 -668.868263966 Force two-norm initial, final = 0.746524 0.746524 Force max component initial, final = 0.602743 0.602743 Final line search alpha, max atom move = 1.58223e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018837 | 0.018837 | 0.018837 | 0.0 | 85.02 Neigh | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 3.08 Comm | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.001984 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8100 -668.79826 -668.79826 429.86977 -114.43359 474.05078 929.99213 -668.79826 0 8101 -668.79826 -668.79826 429.86977 -114.43359 474.05078 929.99213 -668.79826 0 Loop time of 0.0185139 on 1 procs for 1 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.798257191 -668.798257191 -668.798257191 Force two-norm initial, final = 1.21507 1.21507 Force max component initial, final = 1.01559 1.01559 Final line search alpha, max atom move = 4.69517e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015787 | 0.015787 | 0.015787 | 0.0 | 85.27 Neigh | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 3.65 Comm | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001511 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8101 -668.71521 -668.71521 608.50326 -191.40509 567.12383 1449.791 -668.71521 0 8111 -668.72837 -668.72837 172.45631 16.54687 250.67939 250.14266 -668.72837 0 Loop time of 0.0391169 on 1 procs for 10 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.715213724 -668.728369814 -668.728369814 Force two-norm initial, final = 1.8183 0.430371 Force max component initial, final = 1.58323 0.273808 Final line search alpha, max atom move = 3.48301e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02926 | 0.02926 | 0.02926 | 0.0 | 74.80 Neigh | 0.0052669 | 0.0052669 | 0.0052669 | 0.0 | 13.46 Comm | 0.001327 | 0.001327 | 0.001327 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.003227 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 11 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8111 -668.6487 -668.6487 391.57015 65.252537 278.50365 830.95427 -668.6487 0 8112 -668.6487 -668.6487 391.57015 65.252537 278.50365 830.95427 -668.6487 0 Loop time of 0.0240378 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 = -668.648703933 -668.648703933 -668.648703933 Force two-norm initial, final = 0.993023 0.993023 Force max component initial, final = 0.907672 0.907672 Final line search alpha, max atom move = 1.05068e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020012 | 0.020012 | 0.020012 | 0.0 | 83.25 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 4.53 Comm | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002216 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8112 -668.57 -668.57 630.89485 173.14467 251.44357 1468.0963 -668.57 0 8115 -668.57023 -668.57023 318.54768 321.82175 329.23021 304.59108 -668.57023 0 Loop time of 0.02946 on 1 procs for 3 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.570003501 -668.570225751 -668.570225751 Force two-norm initial, final = 1.69453 0.740801 Force max component initial, final = 1.60364 0.359749 Final line search alpha, max atom move = 1.23042e-08 4.42642e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023119 | 0.023119 | 0.023119 | 0.0 | 78.48 Neigh | 0.0029383 | 0.0029383 | 0.0029383 | 0.0 | 9.97 Comm | 0.000911 | 0.000911 | 0.000911 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002465 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8115 -668.49955 -668.49955 511.66068 381.37516 249.28842 904.31847 -668.49955 0 8116 -668.49955 -668.49955 511.66068 381.37516 249.28842 904.31847 -668.49955 0 Loop time of 0.023735 on 1 procs for 1 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.499545269 -668.499545269 -668.499545269 Force two-norm initial, final = 1.26039 1.26039 Force max component initial, final = 0.987931 0.987931 Final line search alpha, max atom move = 4.82662e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020007 | 0.020007 | 0.020007 | 0.0 | 84.29 Neigh | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 4.31 Comm | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.12 Other | | 0.002005 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8116 -668.44125 -668.44125 626.79819 336.55001 132.06329 1411.7813 -668.44125 0 8184 -668.47508 -668.47508 -18.58114 -275.66351 134.73546 85.184632 -668.47508 0 Loop time of 0.106736 on 1 procs for 68 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 = -668.441252075 -668.475076489 -668.475076489 Force two-norm initial, final = 1.75477 0.348923 Force max component initial, final = 1.54231 0.301228 Final line search alpha, max atom move = 6.33197e-08 1.90736e-08 Iterations, force evaluations = 68 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071567 | 0.071567 | 0.071567 | 0.0 | 67.05 Neigh | 0.023814 | 0.023814 | 0.023814 | 0.0 | 22.31 Comm | 0.0039623 | 0.0039623 | 0.0039623 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.09 Other | | 0.007301 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 52 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8184 -668.43966 -668.43966 17.702931 -366.05067 -2.0216715 421.18113 -668.43966 0 8198 -668.44024 -668.44024 4.1230966 -9.2260372 14.490617 7.1047097 -668.44024 0 Loop time of 0.037112 on 1 procs for 14 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 = -668.43966279 -668.440238407 -668.440238407 Force two-norm initial, final = 0.615761 0.0453253 Force max component initial, final = 0.460357 0.0158392 Final line search alpha, max atom move = 4.81678e-06 7.62939e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028421 | 0.028421 | 0.028421 | 0.0 | 76.58 Neigh | 0.0045726 | 0.0045726 | 0.0045726 | 0.0 | 12.32 Comm | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002877 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8198 -668.41965 -668.41965 35.421711 -83.9486 -81.086807 271.30054 -668.41965 0 8199 -668.41965 -668.41965 35.421711 -83.9486 -81.086807 271.30054 -668.41965 0 Loop time of 0.0157599 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 = -668.419648298 -668.419648298 -668.419648298 Force two-norm initial, final = 0.331209 0.331209 Force max component initial, final = 0.296548 0.296548 Final line search alpha, max atom move = 6.43184e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013467 | 0.013467 | 0.013467 | 0.0 | 85.45 Neigh | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 4.28 Comm | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001165 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8199 -668.4146 -668.4146 98.491614 -83.210681 -107.38218 486.0677 -668.4146 0 8200 -668.41463 -668.41463 -85.259416 -203.88172 -221.56557 169.66903 -668.41463 0 8202 -668.41465 -668.41465 165.50021 111.19294 101.3354 283.9723 -668.41465 0 Loop time of 0.025795 on 1 procs for 3 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 = -668.41460289 -668.414654422 -668.414654422 Force two-norm initial, final = 0.560225 0.364312 Force max component initial, final = 0.531301 0.310339 Final line search alpha, max atom move = 8.36632e-08 2.5964e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020852 | 0.020852 | 0.020852 | 0.0 | 80.84 Neigh | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 6.77 Comm | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 3.12 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.002344 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8202 -668.42561 -668.42561 266.95313 205.5715 153.25123 442.03667 -668.42561 0 8208 -668.42562 -668.42562 220.97825 161.42036 110.49974 391.01465 -668.42562 0 Loop time of 0.0367889 on 1 procs for 6 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.425613554 -668.425619367 -668.425619367 Force two-norm initial, final = 0.568752 0.489798 Force max component initial, final = 0.483163 0.427397 Final line search alpha, max atom move = 4.46271e-08 1.90735e-08 Iterations, force evaluations = 6 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027282 | 0.027282 | 0.027282 | 0.0 | 74.16 Neigh | 0.0051799 | 0.0051799 | 0.0051799 | 0.0 | 14.08 Comm | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.003019 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8208 -668.45189 -668.45189 332.3655 312.81296 225.07904 459.2045 -668.45189 0 8209 -668.45189 -668.45189 332.3655 312.81296 225.07904 459.2045 -668.45189 0 Loop time of 0.021996 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 = -668.451887482 -668.451887482 -668.451887482 Force two-norm initial, final = 0.662811 0.662811 Force max component initial, final = 0.501936 0.501936 Final line search alpha, max atom move = 1.89999e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01817 | 0.01817 | 0.01817 | 0.0 | 82.61 Neigh | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 5.00 Comm | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.002006 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8209 -668.4918 -668.4918 400.60428 442.2199 367.57334 392.01959 -668.4918 0 8210 -668.4918 -668.4918 400.60428 442.2199 367.57334 392.01959 -668.4918 0 Loop time of 0.0219131 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 = -668.49179895 -668.49179895 -668.49179895 Force two-norm initial, final = 0.765287 0.765287 Force max component initial, final = 0.483371 0.483371 Final line search alpha, max atom move = 1.97297e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018235 | 0.018235 | 0.018235 | 0.0 | 83.22 Neigh | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 4.68 Comm | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001941 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8210 -668.54277 -668.54277 371.87842 465.62319 500.30908 149.70299 -668.54277 0 8233 -668.54385 -668.54385 40.512619 -50.830897 188.62697 -16.258219 -668.54385 0 Loop time of 0.0597708 on 1 procs for 23 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 = -668.54277081 -668.543851667 -668.543851667 Force two-norm initial, final = 0.77588 0.219493 Force max component initial, final = 0.546866 0.206201 Final line search alpha, max atom move = 2.03423e-07 4.1946e-08 Iterations, force evaluations = 23 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040245 | 0.040245 | 0.040245 | 0.0 | 67.33 Neigh | 0.012958 | 0.012958 | 0.012958 | 0.0 | 21.68 Comm | 0.0022404 | 0.0022404 | 0.0022404 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.07 Other | | 0.004284 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 32 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8233 -668.60321 -668.60321 -99.076861 -153.58069 285.36727 -429.01717 -668.60321 0 8236 -668.60342 -668.60342 165.99105 139.72335 239.19337 119.05643 -668.60342 0 Loop time of 0.0203071 on 1 procs for 3 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.603213707 -668.603423123 -668.603423123 Force two-norm initial, final = 0.614358 0.374532 Force max component initial, final = 0.468993 0.261406 Final line search alpha, max atom move = 7.29649e-08 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016899 | 0.016899 | 0.016899 | 0.0 | 83.22 Neigh | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 5.42 Comm | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.001667 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8236 -668.6673 -668.6673 -43.481486 -16.328899 285.20006 -399.31562 -668.6673 0 8246 -668.67223 -668.67223 164.71647 110.73241 61.488261 321.92872 -668.67223 0 Loop time of 0.0309439 on 1 procs for 10 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.667303694 -668.672226866 -668.672226866 Force two-norm initial, final = 0.644034 0.39132 Force max component initial, final = 0.43648 0.351969 Final line search alpha, max atom move = 5.41908e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023134 | 0.023134 | 0.023134 | 0.0 | 74.76 Neigh | 0.0042701 | 0.0042701 | 0.0042701 | 0.0 | 13.80 Comm | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002462 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8246 -668.74071 -668.74071 -52.810772 32.028114 48.435687 -238.89612 -668.74071 0 8255 -668.74407 -668.74407 115.72678 139.38174 125.60051 82.198083 -668.74407 0 Loop time of 0.0278311 on 1 procs for 9 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.740710552 -668.744074378 -668.744074378 Force two-norm initial, final = 0.363762 0.245327 Force max component initial, final = 0.261092 0.152312 Final line search alpha, max atom move = 1.63749e-07 2.4941e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01874 | 0.01874 | 0.01874 | 0.0 | 67.34 Neigh | 0.0062189 | 0.0062189 | 0.0062189 | 0.0 | 22.35 Comm | 0.001003 | 0.001003 | 0.001003 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.001848 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8255 -668.81048 -668.81048 -84.068073 158.72961 56.56459 -467.49842 -668.81048 0 8262 -668.81274 -668.81274 146.45526 79.008531 29.706192 330.65105 -668.81274 0 Loop time of 0.0238631 on 1 procs for 7 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.810483451 -668.812735151 -668.812735151 Force two-norm initial, final = 0.57641 0.390252 Force max component initial, final = 0.510867 0.361433 Final line search alpha, max atom move = 5.00152e-08 1.80772e-08 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017974 | 0.017974 | 0.017974 | 0.0 | 75.32 Neigh | 0.0033991 | 0.0033991 | 0.0033991 | 0.0 | 14.24 Comm | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.00167 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8262 -668.86951 -668.86951 -53.487663 104.33882 -81.271119 -183.53069 -668.86951 0 8264 -668.86987 -668.86987 258.13818 261.61417 249.5849 263.21546 -668.86987 0 Loop time of 0.0159149 on 1 procs for 2 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 = -668.86950633 -668.869867111 -668.869867111 Force two-norm initial, final = 0.345121 0.544722 Force max component initial, final = 0.200532 0.287604 Final line search alpha, max atom move = 3.39693e-08 9.76971e-09 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013522 | 0.013522 | 0.013522 | 0.0 | 84.96 Neigh | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 4.40 Comm | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.001229 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8264 -668.91163 -668.91163 56.515177 233.4369 124.04673 -187.9381 -668.91163 0 8269 -668.91264 -668.91264 763.54664 1092.5993 1029.0427 168.99788 -668.91264 0 Loop time of 0.0223539 on 1 procs for 5 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.911625364 -668.912638459 -668.912638459 Force two-norm initial, final = 0.508113 1.68394 Force max component initial, final = 0.255033 1.19358 Final line search alpha, max atom move = 3.99501e-09 4.76837e-09 Iterations, force evaluations = 5 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017259 | 0.017259 | 0.017259 | 0.0 | 77.21 Neigh | 0.0027149 | 0.0027149 | 0.0027149 | 0.0 | 12.14 Comm | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001622 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8269 -668.9371 -668.9371 594.79679 1040.2387 925.41497 -181.26329 -668.9371 0 8270 -668.9371 -668.9371 594.79679 1040.2387 925.41497 -181.26329 -668.9371 0 Loop time of 0.0159469 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 = -668.937104919 -668.937104919 -668.937104919 Force two-norm initial, final = 1.5905 1.5905 Force max component initial, final = 1.13618 1.13618 Final line search alpha, max atom move = 4.19685e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014284 | 0.014284 | 0.014284 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001228 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8270 -668.94182 -668.94182 505.87412 1021.4885 878.51225 -382.37836 -668.94182 0 8284 -668.95702 -668.95702 241.20571 558.8206 155.8162 8.9803278 -668.95702 0 Loop time of 0.0323389 on 1 procs for 14 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 = -668.941816772 -668.957019443 -668.957019443 Force two-norm initial, final = 1.59545 0.651575 Force max component initial, final = 1.1157 0.610216 Final line search alpha, max atom move = 1.56285e-08 9.53674e-09 Iterations, force evaluations = 14 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024784 | 0.024784 | 0.024784 | 0.0 | 76.64 Neigh | 0.0042934 | 0.0042934 | 0.0042934 | 0.0 | 13.28 Comm | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002203 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8284 -668.9404 -668.9404 240.17943 586.33112 178.58697 -44.379793 -668.9404 0 8285 -668.9404 -668.9404 240.17943 586.33112 178.58697 -44.379793 -668.9404 0 Loop time of 0.0154309 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 = -668.940398744 -668.940398744 -668.940398744 Force two-norm initial, final = 0.68504 0.68504 Force max component initial, final = 0.640382 0.640382 Final line search alpha, max atom move = 1.48923e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013788 | 0.013788 | 0.013788 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001229 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8285 -668.90208 -668.90208 314.37737 620.68461 256.45636 65.991158 -668.90208 0 8286 -668.90208 -668.90208 314.37737 620.68461 256.45636 65.991158 -668.90208 0 Loop time of 0.0152271 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 = -668.902083578 -668.902083578 -668.902083578 Force two-norm initial, final = 0.749255 0.749255 Force max component initial, final = 0.677903 0.677903 Final line search alpha, max atom move = 1.4068e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013568 | 0.013568 | 0.013568 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.13 Other | | 0.001223 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8286 -668.84483 -668.84483 426.47716 605.20638 359.58143 314.64367 -668.84483 0 8288 -668.84484 -668.84484 381.84756 557.29387 315.82539 272.42341 -668.84484 0 Loop time of 0.0163219 on 1 procs for 2 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 = -668.844827243 -668.844835499 -668.844835499 Force two-norm initial, final = 0.872029 0.793217 Force max component initial, final = 0.660998 0.608673 Final line search alpha, max atom move = 1.56681e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014551 | 0.014551 | 0.014551 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001315 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8288 -668.77128 -668.77128 502.11023 459.23516 413.02168 634.07384 -668.77128 0 8289 -668.77128 -668.77128 502.11023 459.23516 413.02168 634.07384 -668.77128 0 Loop time of 0.0171211 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 = -668.77127735 -668.77127735 -668.77127735 Force two-norm initial, final = 1.04162 1.04162 Force max component initial, final = 0.692537 0.692537 Final line search alpha, max atom move = 6.88537e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014579 | 0.014579 | 0.014579 | 0.0 | 85.15 Neigh | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 3.90 Comm | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001364 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8289 -668.68404 -668.68404 637.64534 323.58078 481.83725 1107.518 -668.68404 0 8292 -668.6841 -668.6841 347.9728 603.89973 499.03958 -59.020906 -668.6841 0 Loop time of 0.0204251 on 1 procs for 3 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.684039008 -668.684098758 -668.684098758 Force two-norm initial, final = 1.48791 1.03426 Force max component initial, final = 1.20963 0.659891 Final line search alpha, max atom move = 7.66502e-09 5.05808e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016251 | 0.016251 | 0.016251 | 0.0 | 79.56 Neigh | 0.0020242 | 0.0020242 | 0.0020242 | 0.0 | 9.91 Comm | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001494 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8292 -668.6355 -668.6355 497.72197 657.87939 398.66028 436.62623 -668.6355 0 8293 -668.6355 -668.6355 497.72197 657.87939 398.66028 436.62623 -668.6355 0 Loop time of 0.0158451 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 = -668.635498735 -668.635498735 -668.635498735 Force two-norm initial, final = 1.19199 1.19199 Force max component initial, final = 0.718621 0.718621 Final line search alpha, max atom move = 6.63545e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014147 | 0.014147 | 0.014147 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001265 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8293 -668.53061 -668.53061 673.07296 550.13653 414.42807 1054.6543 -668.53061 0 8294 -668.53061 -668.53061 673.07296 550.13653 414.42807 1054.6543 -668.53061 0 Loop time of 0.016536 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 = -668.530608155 -668.530608155 -668.530608155 Force two-norm initial, final = 1.67237 1.67237 Force max component initial, final = 1.15203 1.15203 Final line search alpha, max atom move = 4.13911e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013984 | 0.013984 | 0.013984 | 0.0 | 84.57 Neigh | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 4.45 Comm | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001298 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8294 -668.42376 -668.42376 915.19936 574.20694 402.60044 1768.7907 -668.42376 0 8300 -668.46075 -668.46075 -176.01676 -1934.1136 -3098.3563 4504.4195 -668.46075 0 8350 -668.48014 -668.48014 -40.841894 -51.031373 -11.565606 -59.928703 -668.48014 0 Loop time of 0.0767531 on 1 procs for 56 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 = -668.423762096 -668.480141563 -668.480141563 Force two-norm initial, final = 2.4115 0.0893034 Force max component initial, final = 1.9321 0.0654571 Final line search alpha, max atom move = 1.27028e-06 8.31486e-08 Iterations, force evaluations = 56 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053837 | 0.053837 | 0.053837 | 0.0 | 70.14 Neigh | 0.014947 | 0.014947 | 0.014947 | 0.0 | 19.47 Comm | 0.0026608 | 0.0026608 | 0.0026608 | 0.0 | 3.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.09 Other | | 0.005227 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 41 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8350 -668.40408 -668.40408 208.95012 120.72453 -60.446442 566.57228 -668.40408 0 8353 -668.40415 -668.40415 222.05218 229.3608 208.45936 228.33638 -668.40415 0 Loop time of 0.019737 on 1 procs for 3 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 = -668.404075028 -668.404151423 -668.404151423 Force two-norm initial, final = 0.675612 0.476445 Force max component initial, final = 0.619272 0.250709 Final line search alpha, max atom move = 3.7067e-08 9.29304e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015283 | 0.015283 | 0.015283 | 0.0 | 77.43 Neigh | 0.0023713 | 0.0023713 | 0.0023713 | 0.0 | 12.01 Comm | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001413 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8353 -668.33863 -668.33863 422.42 338.30926 138.93352 790.01722 -668.33863 0 8377 -668.34673 -668.34673 89.430513 88.85423 95.104866 84.332444 -668.34673 0 Loop time of 0.0403471 on 1 procs for 24 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 = -668.338633098 -668.346734006 -668.346734006 Force two-norm initial, final = 1.0343 0.190077 Force max component initial, final = 0.863501 0.103993 Final line search alpha, max atom move = 2.29855e-07 2.39034e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027339 | 0.027339 | 0.027339 | 0.0 | 67.76 Neigh | 0.0089755 | 0.0089755 | 0.0089755 | 0.0 | 22.25 Comm | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.002541 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 25 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8377 -668.30006 -668.30006 215.29418 113.80223 23.326416 508.75389 -668.30006 0 8395 -668.30238 -668.30238 -69.194485 -72.434561 -82.564275 -52.58462 -668.30238 0 Loop time of 0.0406442 on 1 procs for 18 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 = -668.300063512 -668.302377269 -668.302377269 Force two-norm initial, final = 0.586361 0.152699 Force max component initial, final = 0.556227 0.0902925 Final line search alpha, max atom move = 5.94327e-07 5.36632e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025023 | 0.025023 | 0.025023 | 0.0 | 61.57 Neigh | 0.011523 | 0.011523 | 0.011523 | 0.0 | 28.35 Comm | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.002506 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 28 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8395 -668.2717 -668.2717 2.9203531 -96.696906 -142.52198 247.97995 -668.2717 0 8400 -668.27261 -668.27261 -65.353748 -66.458593 -82.45585 -47.146802 -668.27261 0 8423 -668.27403 -668.27403 -60.752786 -203.66847 -25.045988 46.456103 -668.27403 0 Loop time of 0.0431321 on 1 procs for 28 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 = -668.271704426 -668.274033895 -668.274033895 Force two-norm initial, final = 0.355327 0.235552 Force max component initial, final = 0.271166 0.222718 Final line search alpha, max atom move = 1.72323e-07 3.83794e-08 Iterations, force evaluations = 28 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031544 | 0.031544 | 0.031544 | 0.0 | 73.13 Neigh | 0.0069938 | 0.0069938 | 0.0069938 | 0.0 | 16.21 Comm | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 3.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003059 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8423 -668.26087 -668.26087 -11.46843 -212.05292 -57.296427 234.94406 -668.26087 0 8424 -668.26087 -668.26087 -11.46843 -212.05292 -57.296427 234.94406 -668.26087 0 Loop time of 0.0167298 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 = -668.260872806 -668.260872806 -668.260872806 Force two-norm initial, final = 0.358026 0.358026 Force max component initial, final = 0.256936 0.256936 Final line search alpha, max atom move = 7.42344e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014175 | 0.014175 | 0.014175 | 0.0 | 84.73 Neigh | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 4.22 Comm | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.00135 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8424 -668.26536 -668.26536 34.397664 -169.5725 -54.988382 327.75387 -668.26536 0 8426 -668.26538 -668.26538 -56.037334 -159.17542 -98.193333 89.256753 -668.26538 0 Loop time of 0.0234921 on 1 procs for 2 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.265361842 -668.265377137 -668.265377137 Force two-norm initial, final = 0.414526 0.238239 Force max component initial, final = 0.358433 0.174091 Final line search alpha, max atom move = 2.1912e-07 3.8147e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019561 | 0.019561 | 0.019561 | 0.0 | 83.27 Neigh | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 4.58 Comm | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.12 Other | | 0.002137 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8426 -668.28712 -668.28712 -23.850632 -77.115079 -63.873766 69.436949 -668.28712 0 8427 -668.28712 -668.28712 -23.850632 -77.115079 -63.873766 69.436949 -668.28712 0 Loop time of 0.0177369 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 = -668.287122108 -668.287122108 -668.287122108 Force two-norm initial, final = 0.149274 0.149274 Force max component initial, final = 0.0843364 0.0843364 Final line search alpha, max atom move = 4.52319e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015084 | 0.015084 | 0.015084 | 0.0 | 85.04 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 3.89 Comm | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.00144 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8427 -668.32409 -668.32409 -39.555699 -12.985462 -10.05224 -95.629396 -668.32409 0 8465 -668.32569 -668.32569 12.623608 -18.954461 -159.94745 216.77273 -668.32569 0 Loop time of 0.085773 on 1 procs for 38 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 = -668.324092902 -668.325693849 -668.325693849 Force two-norm initial, final = 0.143446 0.300683 Force max component initial, final = 0.104584 0.237108 Final line search alpha, max atom move = 8.14039e-08 1.93015e-08 Iterations, force evaluations = 38 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049942 | 0.049942 | 0.049942 | 0.0 | 58.23 Neigh | 0.027051 | 0.027051 | 0.027051 | 0.0 | 31.54 Comm | 0.0034931 | 0.0034931 | 0.0034931 | 0.0 | 4.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.07 Other | | 0.005227 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 58 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8465 -668.37488 -668.37488 -89.062409 -41.46661 -103.21301 -122.50761 -668.37488 0 8473 -668.37574 -668.37574 51.045057 -39.083559 120.95542 71.263313 -668.37574 0 Loop time of 0.022495 on 1 procs for 8 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.374879828 -668.375735028 -668.375735028 Force two-norm initial, final = 0.236925 0.16839 Force max component initial, final = 0.133977 0.132281 Final line search alpha, max atom move = 2.88379e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017978 | 0.017978 | 0.017978 | 0.0 | 79.92 Neigh | 0.002171 | 0.002171 | 0.002171 | 0.0 | 9.65 Comm | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001609 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8473 -668.43594 -668.43594 -144.63313 -170.31861 170.76159 -434.34236 -668.43594 0 8483 -668.43754 -668.43754 28.044616 -102.58948 161.88047 24.842856 -668.43754 0 Loop time of 0.0313199 on 1 procs for 10 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.435938775 -668.437540491 -668.437540491 Force two-norm initial, final = 0.571667 0.222982 Force max component initial, final = 0.474966 0.176985 Final line search alpha, max atom move = 2.30398e-07 4.07771e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023 | 0.023 | 0.023 | 0.0 | 73.44 Neigh | 0.004909 | 0.004909 | 0.004909 | 0.0 | 15.67 Comm | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.11 Other | | 0.002298 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8483 -668.50798 -668.50798 -228.07352 -282.92232 196.70755 -598.00577 -668.50798 0 8495 -668.51102 -668.51102 158.90552 175.78366 85.918346 215.01457 -668.51102 0 Loop time of 0.0334451 on 1 procs for 12 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 = -668.507977903 -668.511022336 -668.511022336 Force two-norm initial, final = 0.785824 0.33661 Force max component initial, final = 0.653859 0.235126 Final line search alpha, max atom move = 9.10772e-08 2.14146e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023681 | 0.023681 | 0.023681 | 0.0 | 70.81 Neigh | 0.006398 | 0.006398 | 0.006398 | 0.0 | 19.13 Comm | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002115 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8495 -668.59019 -668.59019 -89.062016 78.965403 103.67566 -449.82711 -668.59019 0 8500 -668.59288 -668.59288 -171.72925 -723.35796 -838.78143 1046.9516 -668.59288 0 8502 -668.59356 -668.59356 675.63646 594.4623 565.73396 866.71313 -668.59356 0 Loop time of 0.02477 on 1 procs for 7 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 = -668.590185571 -668.593559061 -668.593559061 Force two-norm initial, final = 0.556666 1.30971 Force max component initial, final = 0.49173 0.947582 Final line search alpha, max atom move = 5.87699e-09 5.56893e-09 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019446 | 0.019446 | 0.019446 | 0.0 | 78.51 Neigh | 0.002759 | 0.002759 | 0.002759 | 0.0 | 11.14 Comm | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 3.09 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.07 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.001759 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8502 -668.67491 -668.67491 472.30043 642.01349 559.07147 215.81632 -668.67491 0 8600 -668.67492 -668.67492 296.31384 452.90333 375.53839 60.499795 -668.67492 0 8607 -668.67492 -668.67492 296.31384 452.90333 375.53839 60.499795 -668.67492 0 Loop time of 0.201434 on 1 procs for 105 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.674912599 -668.674922209 -668.674922209 Force two-norm initial, final = 0.989597 0.689717 Force max component initial, final = 0.701573 0.494936 Final line search alpha, max atom move = 0.00505116 0.0025 Iterations, force evaluations = 105 525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17748 | 0.17748 | 0.17748 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056899 | 0.0056899 | 0.0056899 | 0.0 | 2.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.12 Other | | 0.018 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8607 -668.74766 -668.74766 116.21117 546.36561 342.77143 -540.50352 -668.74766 0 8621 -668.75815 -668.75815 753.0671 892.7362 963.88631 402.57881 -668.75815 0 Loop time of 0.037539 on 1 procs for 14 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 = -668.747664196 -668.758152776 -668.758152776 Force two-norm initial, final = 1.00938 1.51397 Force max component initial, final = 0.59709 1.05316 Final line search alpha, max atom move = 2.91659e-09 3.07163e-09 Iterations, force evaluations = 14 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025615 | 0.025615 | 0.025615 | 0.0 | 68.24 Neigh | 0.0082014 | 0.0082014 | 0.0082014 | 0.0 | 21.85 Comm | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.002331 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8621 -668.82601 -668.82601 535.20707 922.56682 900.32221 -217.26781 -668.82601 0 8642 -668.83621 -668.83621 174.00917 289.83374 304.80075 -72.606984 -668.83621 0 Loop time of 0.042382 on 1 procs for 21 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.826012445 -668.836210433 -668.836210433 Force two-norm initial, final = 1.45021 0.474572 Force max component initial, final = 1.00786 0.332935 Final line search alpha, max atom move = 2.86445e-08 9.53674e-09 Iterations, force evaluations = 21 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029165 | 0.029165 | 0.029165 | 0.0 | 68.81 Neigh | 0.0089586 | 0.0089586 | 0.0089586 | 0.0 | 21.14 Comm | 0.0015113 | 0.0015113 | 0.0015113 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.002718 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8642 -668.89395 -668.89395 -85.884676 200.2974 231.2984 -689.24983 -668.89395 0 8652 -668.89668 -668.89668 35.306121 5.7993466 -2.6743325 102.79335 -668.89668 0 Loop time of 0.026783 on 1 procs for 10 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.893954682 -668.89667868 -668.89667868 Force two-norm initial, final = 0.849269 0.17534 Force max component initial, final = 0.752981 0.112342 Final line search alpha, max atom move = 1.97187e-07 2.21525e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019708 | 0.019708 | 0.019708 | 0.0 | 73.58 Neigh | 0.0044343 | 0.0044343 | 0.0044343 | 0.0 | 16.56 Comm | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.001745 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8652 -668.93892 -668.93892 -212.49808 -154.07992 -47.727106 -435.68721 -668.93892 0 8663 -668.94258 -668.94258 195.18858 238.10862 169.43542 178.0217 -668.94258 0 Loop time of 0.0286009 on 1 procs for 11 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 = -668.938915426 -668.942579917 -668.942579917 Force two-norm initial, final = 0.539774 0.413152 Force max component initial, final = 0.475926 0.260044 Final line search alpha, max atom move = 5.50387e-08 1.43125e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020062 | 0.020062 | 0.020062 | 0.0 | 70.15 Neigh | 0.0057859 | 0.0057859 | 0.0057859 | 0.0 | 20.23 Comm | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.001753 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8663 -668.96579 -668.96579 13.063832 82.518035 186.43298 -229.75952 -668.96579 0 8691 -668.97318 -668.97318 227.00023 243.29577 139.00948 298.69542 -668.97318 0 Loop time of 0.045398 on 1 procs for 28 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 = -668.96579226 -668.97317878 -668.97317878 Force two-norm initial, final = 0.375216 0.454151 Force max component initial, final = 0.250924 0.326276 Final line search alpha, max atom move = 5.62855e-08 1.83646e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031551 | 0.031551 | 0.031551 | 0.0 | 69.50 Neigh | 0.0093975 | 0.0093975 | 0.0093975 | 0.0 | 20.70 Comm | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.08 Other | | 0.002818 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8691 -668.97328 -668.97328 141.4342 122.86808 228.97978 72.454736 -668.97328 0 8692 -668.97328 -668.97328 141.4342 122.86808 228.97978 72.454736 -668.97328 0 Loop time of 0.014415 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 = -668.973284864 -668.973284864 -668.973284864 Force two-norm initial, final = 0.30532 0.30532 Force max component initial, final = 0.250028 0.250028 Final line search alpha, max atom move = 7.62855e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012932 | 0.012932 | 0.012932 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001102 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8692 -668.94885 -668.94885 154.41429 34.413231 372.36662 56.463021 -668.94885 0 8700 -668.94886 -668.94886 80.231403 -30.357704 278.33939 -7.2874749 -668.94886 0 8740 -668.94886 -668.94886 77.836752 -32.262096 274.94923 -9.1768753 -668.94886 0 Loop time of 0.0895579 on 1 procs for 48 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.948853828 -668.94886313 -668.94886313 Force two-norm initial, final = 0.426947 0.321289 Force max component initial, final = 0.406595 0.300224 Final line search alpha, max atom move = 0.00832713 0.0025 Iterations, force evaluations = 48 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079345 | 0.079345 | 0.079345 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024354 | 0.0024354 | 0.0024354 | 0.0 | 2.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.09 Other | | 0.007664 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8740 -668.90307 -668.90307 168.54415 -110.17399 441.61143 174.19502 -668.90307 0 8741 -668.90307 -668.90307 168.54415 -110.17399 441.61143 174.19502 -668.90307 0 Loop time of 0.015517 on 1 procs for 1 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.903070824 -668.903070824 -668.903070824 Force two-norm initial, final = 0.570589 0.570589 Force max component initial, final = 0.482218 0.482218 Final line search alpha, max atom move = 1.97768e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01385 | 0.01385 | 0.01385 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001255 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8741 -668.83954 -668.83954 312.32618 -192.00688 594.267 534.71841 -668.83954 0 8742 -668.83954 -668.83954 312.32618 -192.00688 594.267 534.71841 -668.83954 0 Loop time of 0.0174561 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 = -668.839535593 -668.839535593 -668.839535593 Force two-norm initial, final = 0.968114 0.968114 Force max component initial, final = 0.64891 0.64891 Final line search alpha, max atom move = 7.34828e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014987 | 0.014987 | 0.014987 | 0.0 | 85.85 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 3.99 Comm | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001285 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8742 -668.76246 -668.76246 507.41264 -241.34989 706.38483 1057.203 -668.76246 0 8766 -668.77541 -668.77541 90.366411 164.24427 -33.822754 140.67772 -668.77541 0 Loop time of 0.0442719 on 1 procs for 24 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 = -668.762461189 -668.775408229 -668.775408229 Force two-norm initial, final = 1.52047 0.255182 Force max component initial, final = 1.15441 0.179486 Final line search alpha, max atom move = 1.06267e-07 1.90735e-08 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031302 | 0.031302 | 0.031302 | 0.0 | 70.70 Neigh | 0.0083828 | 0.0083828 | 0.0083828 | 0.0 | 18.93 Comm | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.002988 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8766 -668.70144 -668.70144 319.84855 235.09374 5.3370793 719.11482 -668.70144 0 8774 -668.70328 -668.70328 29.432484 -83.911936 -21.514526 193.72391 -668.70328 0 Loop time of 0.0280819 on 1 procs for 8 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.701439973 -668.703276927 -668.703276927 Force two-norm initial, final = 0.847706 0.261206 Force max component initial, final = 0.785445 0.211581 Final line search alpha, max atom move = 1.80295e-07 3.8147e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020886 | 0.020886 | 0.020886 | 0.0 | 74.38 Neigh | 0.004288 | 0.004288 | 0.004288 | 0.0 | 15.27 Comm | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.001961 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8774 -668.63439 -668.63439 264.71699 39.511339 -45.769227 800.40887 -668.63439 0 8775 -668.63439 -668.63439 264.71699 39.511339 -45.769227 800.40887 -668.63439 0 Loop time of 0.017746 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 = -668.634389124 -668.634389124 -668.634389124 Force two-norm initial, final = 0.89303 0.89303 Force max component initial, final = 0.87438 0.87438 Final line search alpha, max atom move = 1.09069e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014802 | 0.014802 | 0.014802 | 0.0 | 83.41 Neigh | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 6.07 Comm | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001332 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8775 -668.57241 -668.57241 447.14306 89.642576 -119.5958 1371.3824 -668.57241 0 8784 -668.57747 -668.57747 511.17064 322.42723 306.12309 904.96159 -668.57747 0 Loop time of 0.0263281 on 1 procs for 9 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 = -668.572406395 -668.577473949 -668.577473949 Force two-norm initial, final = 1.53964 1.12466 Force max component initial, final = 1.49812 0.98831 Final line search alpha, max atom move = 6.63364e-09 6.5561e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019598 | 0.019598 | 0.019598 | 0.0 | 74.44 Neigh | 0.0040352 | 0.0040352 | 0.0040352 | 0.0 | 15.33 Comm | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.11 Other | | 0.001741 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 11 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8784 -668.53086 -668.53086 614.26644 281.20871 196.12312 1365.4675 -668.53086 0 8800 -668.53479 -668.53479 -608.90836 -1254.4711 -71.391132 -500.86279 -668.53479 0 8840 -668.53722 -668.53722 3.3724275 -9.6377042 -3.3463149 23.101302 -668.53722 0 Loop time of 0.082386 on 1 procs for 56 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 = -668.530863194 -668.537220698 -668.537220698 Force two-norm initial, final = 1.55133 0.0493611 Force max component initial, final = 1.49179 0.0252294 Final line search alpha, max atom move = 4.76457e-06 1.20207e-07 Iterations, force evaluations = 56 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052189 | 0.052189 | 0.052189 | 0.0 | 63.35 Neigh | 0.022207 | 0.022207 | 0.022207 | 0.0 | 26.95 Comm | 0.0030797 | 0.0030797 | 0.0030797 | 0.0 | 3.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.09 Other | | 0.004819 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 60 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8840 -668.50474 -668.50474 55.366065 -104.0873 -114.5555 384.741 -668.50474 0 8843 -668.50479 -668.50479 124.19669 79.49876 73.994147 219.09717 -668.50479 0 Loop time of 0.017556 on 1 procs for 3 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 = -668.504743858 -668.504788549 -668.504788549 Force two-norm initial, final = 0.462983 0.2832 Force max component initial, final = 0.420461 0.239398 Final line search alpha, max atom move = 1.12869e-07 2.70206e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014344 | 0.014344 | 0.014344 | 0.0 | 81.71 Neigh | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 7.70 Comm | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001311 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8843 -668.48589 -668.48589 175.85392 7.2307125 -0.50927255 520.84032 -668.48589 0 8844 -668.48589 -668.48589 175.85392 7.2307125 -0.50927255 520.84032 -668.48589 0 Loop time of 0.0152271 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 = -668.485886124 -668.485886124 -668.485886124 Force two-norm initial, final = 0.585472 0.585472 Force max component initial, final = 0.569183 0.569183 Final line search alpha, max atom move = 3.35103e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012923 | 0.012923 | 0.012923 | 0.0 | 84.87 Neigh | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 4.62 Comm | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.14 Other | | 0.001155 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8844 -668.48135 -668.48135 257.77687 14.112554 -15.886919 775.10498 -668.48135 0 8864 -668.48371 -668.48371 62.806313 55.165429 56.673338 76.580172 -668.48371 0 Loop time of 0.0385101 on 1 procs for 20 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.481347585 -668.483707931 -668.483707931 Force two-norm initial, final = 0.863382 0.141877 Force max component initial, final = 0.847048 0.0836666 Final line search alpha, max atom move = 3.54286e-07 2.96418e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026343 | 0.026343 | 0.026343 | 0.0 | 68.41 Neigh | 0.0082211 | 0.0082211 | 0.0082211 | 0.0 | 21.35 Comm | 0.001421 | 0.001421 | 0.001421 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002494 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8864 -668.49431 -668.49431 171.96251 151.51359 106.51576 257.85818 -668.49431 0 8865 -668.49431 -668.49431 171.96251 151.51359 106.51576 257.85818 -668.49431 0 Loop time of 0.014591 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 = -668.494307067 -668.494307067 -668.494307067 Force two-norm initial, final = 0.356277 0.356277 Force max component initial, final = 0.281828 0.281828 Final line search alpha, max atom move = 6.76777e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012307 | 0.012307 | 0.012307 | 0.0 | 84.35 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 4.65 Comm | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.13 Other | | 0.001137 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8865 -668.51884 -668.51884 286.28886 301.95886 208.36791 348.5398 -668.51884 0 8867 -668.51885 -668.51885 18.781912 30.712456 -49.036343 74.669622 -668.51885 0 Loop time of 0.0177679 on 1 procs for 2 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 = -668.518842672 -668.51884818 -668.51884818 Force two-norm initial, final = 0.558405 0.128979 Force max component initial, final = 0.38094 0.0816155 Final line search alpha, max atom move = 4.67399e-07 3.8147e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01449 | 0.01449 | 0.01449 | 0.0 | 81.55 Neigh | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 7.99 Comm | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001273 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8867 -668.55606 -668.55606 94.695747 164.57418 81.953404 37.559654 -668.55606 0 8868 -668.55606 -668.55606 94.695747 164.57418 81.953404 37.559654 -668.55606 0 Loop time of 0.0132651 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 = -668.556055635 -668.556055635 -668.556055635 Force two-norm initial, final = 0.21954 0.21954 Force max component initial, final = 0.17989 0.17989 Final line search alpha, max atom move = 2.12057e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011823 | 0.011823 | 0.011823 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.10 Other | | 0.001053 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8868 -668.60381 -668.60381 80.780052 199.52228 207.97671 -165.15883 -668.60381 0 8872 -668.60392 -668.60392 116.01852 106.29844 106.3219 135.43522 -668.60392 0 Loop time of 0.0189888 on 1 procs for 4 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.603812794 -668.603918204 -668.603918204 Force two-norm initial, final = 0.389182 0.260475 Force max component initial, final = 0.227332 0.148064 Final line search alpha, max atom move = 1.02852e-07 1.52286e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014831 | 0.014831 | 0.014831 | 0.0 | 78.10 Neigh | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 11.43 Comm | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001342 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8872 -668.65927 -668.65927 -6.806751 12.275839 198.65817 -231.35426 -668.65927 0 8879 -668.66191 -668.66191 2.0148619 -98.219349 28.5876 75.676335 -668.66191 0 Loop time of 0.021003 on 1 procs for 7 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.659268387 -668.661911618 -668.661911618 Force two-norm initial, final = 0.426971 0.156881 Force max component initial, final = 0.252881 0.107349 Final line search alpha, max atom move = 3.59623e-07 3.8605e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01666 | 0.01666 | 0.01666 | 0.0 | 79.32 Neigh | 0.0021124 | 0.0021124 | 0.0021124 | 0.0 | 10.06 Comm | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001532 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8879 -668.72388 -668.72388 -198.0032 -247.26144 62.688337 -409.43649 -668.72388 0 8891 -668.72589 -668.72589 32.870045 81.503121 -63.689306 80.796319 -668.72589 0 Loop time of 0.0257452 on 1 procs for 12 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.723880478 -668.725893145 -668.725893145 Force two-norm initial, final = 0.571325 0.165031 Force max component initial, final = 0.447511 0.0890837 Final line search alpha, max atom move = 3.68344e-07 3.28134e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020285 | 0.020285 | 0.020285 | 0.0 | 78.79 Neigh | 0.0027347 | 0.0027347 | 0.0027347 | 0.0 | 10.62 Comm | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.001889 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8891 -668.78952 -668.78952 -179.48044 -8.8606103 -90.84145 -438.73926 -668.78952 0 8899 -668.79221 -668.79221 157.857 154.50492 236.91612 82.149942 -668.79221 0 Loop time of 0.024658 on 1 procs for 8 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.789522573 -668.792214101 -668.792214101 Force two-norm initial, final = 0.544656 0.335351 Force max component initial, final = 0.479481 0.25889 Final line search alpha, max atom move = 7.36742e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018011 | 0.018011 | 0.018011 | 0.0 | 73.04 Neigh | 0.0040815 | 0.0040815 | 0.0040815 | 0.0 | 16.55 Comm | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.001696 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8899 -668.85177 -668.85177 -39.5296 149.87555 150.43128 -418.89563 -668.85177 0 8900 -668.85196 -668.85196 170.7733 168.79434 167.35953 176.16603 -668.85196 0 8901 -668.85196 -668.85196 170.7733 168.79434 167.35953 176.16603 -668.85196 0 Loop time of 0.015316 on 1 procs for 2 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.851770216 -668.851959674 -668.851959674 Force two-norm initial, final = 0.561044 0.394515 Force max component initial, final = 0.457718 0.192532 Final line search alpha, max atom move = 7.53295e-08 1.45033e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012961 | 0.012961 | 0.012961 | 0.0 | 84.62 Neigh | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 4.30 Comm | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 2.89 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.13 Other | | 0.001223 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8901 -668.89955 -668.89955 -16.907814 178.44635 41.166522 -270.33632 -668.89955 0 8903 -668.89988 -668.89988 139.20959 -11.22439 73.165275 355.68787 -668.89988 0 Loop time of 0.0171869 on 1 procs for 2 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 = -668.899551066 -668.899875757 -668.899875757 Force two-norm initial, final = 0.506572 0.533582 Force max component initial, final = 0.295367 0.388727 Final line search alpha, max atom move = 2.47095e-08 9.60526e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014634 | 0.014634 | 0.014634 | 0.0 | 85.15 Neigh | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 3.80 Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001374 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8903 -668.93214 -668.93214 -34.131802 -22.334458 -64.874318 -15.186631 -668.93214 0 8910 -668.94301 -668.94301 50.118084 -68.103642 101.11938 117.33851 -668.94301 0 Loop time of 0.0207241 on 1 procs for 7 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 = -668.932144908 -668.943005336 -668.943005336 Force two-norm initial, final = 0.465886 0.283148 Force max component initial, final = 0.159578 0.128188 Final line search alpha, max atom move = 1.34536e-07 1.72459e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01715 | 0.01715 | 0.01715 | 0.0 | 82.76 Neigh | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 6.80 Comm | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001541 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8910 -668.96004 -668.96004 -72.27928 -49.118753 -9.9881118 -157.73097 -668.96004 0 8918 -668.9629 -668.9629 140.84 173.24041 62.38408 186.8955 -668.9629 0 Loop time of 0.0249929 on 1 procs for 8 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.960036194 -668.962897547 -668.962897547 Force two-norm initial, final = 0.278976 0.324917 Force max component initial, final = 0.172299 0.204166 Final line search alpha, max atom move = 9.34214e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018138 | 0.018138 | 0.018138 | 0.0 | 72.57 Neigh | 0.0042701 | 0.0042701 | 0.0042701 | 0.0 | 17.09 Comm | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.001683 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8918 -668.9573 -668.9573 103.47016 231.71765 11.445516 67.247296 -668.9573 0 8920 -668.95731 -668.95731 75.244293 197.69094 -12.954414 40.996353 -668.95731 0 Loop time of 0.015815 on 1 procs for 2 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.95730311 -668.957305674 -668.957305674 Force two-norm initial, final = 0.303533 0.267075 Force max component initial, final = 0.253094 0.215929 Final line search alpha, max atom move = 8.83322e-08 1.90735e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014086 | 0.014086 | 0.014086 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001261 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8920 -668.92874 -668.92874 126.419 284.87253 1.7994187 92.585052 -668.92874 0 8922 -668.92874 -668.92874 85.922892 235.98828 -32.548791 54.329186 -668.92874 0 Loop time of 0.015944 on 1 procs for 2 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.928740191 -668.928744043 -668.928744043 Force two-norm initial, final = 0.347315 0.291186 Force max component initial, final = 0.311156 0.257762 Final line search alpha, max atom move = 7.39964e-08 1.90735e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014232 | 0.014232 | 0.014232 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001285 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8922 -668.87919 -668.87919 194.24341 300.04622 28.62087 254.06314 -668.87919 0 8923 -668.87919 -668.87919 194.24341 300.04622 28.62087 254.06314 -668.87919 0 Loop time of 0.014694 on 1 procs for 1 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.879192524 -668.879192524 -668.879192524 Force two-norm initial, final = 0.455816 0.455816 Force max component initial, final = 0.327734 0.327734 Final line search alpha, max atom move = 5.8198e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012434 | 0.012434 | 0.012434 | 0.0 | 84.62 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 4.84 Comm | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001108 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8923 -668.81137 -668.81137 318.48544 279.36558 106.62809 569.46265 -668.81137 0 8924 -668.81137 -668.81137 318.48544 279.36558 106.62809 569.46265 -668.81137 0 Loop time of 0.01577 on 1 procs for 1 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.811373542 -668.811373542 -668.811373542 Force two-norm initial, final = 0.759606 0.759606 Force max component initial, final = 0.622013 0.622013 Final line search alpha, max atom move = 1.53321e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01338 | 0.01338 | 0.01338 | 0.0 | 84.85 Neigh | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 4.13 Comm | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.15 Other | | 0.001269 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8924 -668.72764 -668.72764 435.3963 152.19946 174.26228 979.72715 -668.72764 0 8925 -668.72764 -668.72764 435.3963 152.19946 174.26228 979.72715 -668.72764 0 Loop time of 0.0166321 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 = -668.727638478 -668.727638478 -668.727638478 Force two-norm initial, final = 1.19922 1.19922 Force max component initial, final = 1.07014 1.07014 Final line search alpha, max atom move = 4.45585e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014108 | 0.014108 | 0.014108 | 0.0 | 84.82 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 4.19 Comm | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001287 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8925 -668.63053 -668.63053 565.00623 -17.754806 217.60852 1495.165 -668.63053 0 8926 -668.63053 -668.63053 565.00623 -17.754806 217.60852 1495.165 -668.63053 0 Loop time of 0.0170619 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 = -668.630525196 -668.630525196 -668.630525196 Force two-norm initial, final = 1.79429 1.79429 Force max component initial, final = 1.63314 1.63314 Final line search alpha, max atom move = 2.91976e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014562 | 0.014562 | 0.014562 | 0.0 | 85.35 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 3.98 Comm | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001324 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8926 -668.58131 -668.58131 699.30949 19.307674 103.06878 1975.552 -668.58131 0 8927 -668.58131 -668.58131 699.30949 19.307674 103.06878 1975.552 -668.58131 0 Loop time of 0.016964 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 = -668.581307168 -668.581307168 -668.581307168 Force two-norm initial, final = 2.31302 2.31302 Force max component initial, final = 2.15786 2.15786 Final line search alpha, max atom move = 2.20977e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014483 | 0.014483 | 0.014483 | 0.0 | 85.38 Neigh | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 3.91 Comm | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001296 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8927 -668.46655 -668.46655 876.35775 -114.17654 108.11549 2635.1343 -668.46655 0 8957 -668.5124 -668.5124 50.633103 68.962628 34.595172 48.34151 -668.5124 0 Loop time of 0.0478959 on 1 procs for 30 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.466548785 -668.512399511 -668.512399511 Force two-norm initial, final = 3.0857 0.113867 Force max component initial, final = 2.8783 0.0754035 Final line search alpha, max atom move = 4.74571e-07 3.57843e-08 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03232 | 0.03232 | 0.03232 | 0.0 | 67.48 Neigh | 0.010612 | 0.010612 | 0.010612 | 0.0 | 22.16 Comm | 0.0018203 | 0.0018203 | 0.0018203 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.003101 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 31 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8957 -668.41992 -668.41992 295.86702 167.35565 18.163386 702.08202 -668.41992 0 8996 -668.42546 -668.42546 49.848512 74.222149 3.8064766 71.516911 -668.42546 0 Loop time of 0.0617049 on 1 procs for 39 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 = -668.419915555 -668.425462799 -668.425462799 Force two-norm initial, final = 0.838587 0.139912 Force max component initial, final = 0.767281 0.0811356 Final line search alpha, max atom move = 3.53095e-07 2.86485e-08 Iterations, force evaluations = 39 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03982 | 0.03982 | 0.03982 | 0.0 | 64.53 Neigh | 0.015746 | 0.015746 | 0.015746 | 0.0 | 25.52 Comm | 0.0022798 | 0.0022798 | 0.0022798 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.00381 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 42 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8996 -668.3474 -668.3474 329.89907 269.91033 -14.527231 734.31413 -668.3474 0 8997 -668.3474 -668.3474 329.89907 269.91033 -14.527231 734.31413 -668.3474 0 Loop time of 0.017417 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 = -668.347404897 -668.347404897 -668.347404897 Force two-norm initial, final = 0.903358 0.903358 Force max component initial, final = 0.802678 0.802678 Final line search alpha, max atom move = 1.18812e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014784 | 0.014784 | 0.014784 | 0.0 | 84.88 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 4.08 Comm | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001406 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8997 -668.28086 -668.28086 572.26057 419.87043 -36.725298 1333.6366 -668.28086 0 9000 -668.28131 -668.28131 441.20764 464.13688 496.84031 362.64572 -668.28131 0 9037 -668.29352 -668.29352 25.58205 14.643183 23.036746 39.066222 -668.29352 0 Loop time of 0.059618 on 1 procs for 40 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 = -668.280856626 -668.293520707 -668.293520707 Force two-norm initial, final = 1.60413 0.0672656 Force max component initial, final = 1.4578 0.0426918 Final line search alpha, max atom move = 1.81569e-06 7.75153e-08 Iterations, force evaluations = 40 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038582 | 0.038582 | 0.038582 | 0.0 | 64.71 Neigh | 0.015129 | 0.015129 | 0.015129 | 0.0 | 25.38 Comm | 0.0022106 | 0.0022106 | 0.0022106 | 0.0 | 3.71 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.003635 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9037 -668.24891 -668.24891 196.14433 90.059323 6.6850012 491.68865 -668.24891 0 9051 -668.25032 -668.25032 25.285406 39.855709 25.4241 10.576409 -668.25032 0 Loop time of 0.026664 on 1 procs for 14 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 = -668.24890615 -668.250319059 -668.250319059 Force two-norm initial, final = 0.566094 0.0897288 Force max component initial, final = 0.53769 0.0435917 Final line search alpha, max atom move = 1.00384e-06 4.37592e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021671 | 0.021671 | 0.021671 | 0.0 | 81.28 Neigh | 0.0020957 | 0.0020957 | 0.0020957 | 0.0 | 7.86 Comm | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.13 Other | | 0.001999 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9051 -668.22155 -668.22155 131.4587 58.949751 10.463429 324.96291 -668.22155 0 9054 -668.22156 -668.22156 127.74601 134.78061 135.91518 112.54224 -668.22156 0 Loop time of 0.0185709 on 1 procs for 3 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.221550857 -668.22156409 -668.22156409 Force two-norm initial, final = 0.387699 0.279798 Force max component initial, final = 0.355408 0.148663 Final line search alpha, max atom move = 1.2487e-07 1.85636e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014576 | 0.014576 | 0.014576 | 0.0 | 78.49 Neigh | 0.0020559 | 0.0020559 | 0.0020559 | 0.0 | 11.07 Comm | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001331 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9054 -668.20939 -668.20939 188.35784 146.4021 124.27943 294.39199 -668.20939 0 9055 -668.20939 -668.20939 188.35784 146.4021 124.27943 294.39199 -668.20939 0 Loop time of 0.0158551 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 = -668.209390013 -668.209390013 -668.209390013 Force two-norm initial, final = 0.422385 0.422385 Force max component initial, final = 0.321975 0.321975 Final line search alpha, max atom move = 5.9239e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013406 | 0.013406 | 0.013406 | 0.0 | 84.56 Neigh | 0.000669 | 0.000669 | 0.000669 | 0.0 | 4.22 Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001309 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9055 -668.21476 -668.21476 219.27243 185.03251 119.3589 353.42588 -668.21476 0 9056 -668.21476 -668.21476 219.27243 185.03251 119.3589 353.42588 -668.21476 0 Loop time of 0.018827 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 = -668.214760757 -668.214760757 -668.214760757 Force two-norm initial, final = 0.487333 0.487333 Force max component initial, final = 0.38654 0.38654 Final line search alpha, max atom move = 4.93442e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015911 | 0.015911 | 0.015911 | 0.0 | 84.51 Neigh | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 3.80 Comm | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.13 Other | | 0.001638 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9056 -668.23723 -668.23723 209.79618 236.83904 120.07737 272.47212 -668.23723 0 9057 -668.23723 -668.23723 209.79618 236.83904 120.07737 272.47212 -668.23723 0 Loop time of 0.0153959 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.237234748 -668.237234748 -668.237234748 Force two-norm initial, final = 0.436679 0.436679 Force max component initial, final = 0.298001 0.298001 Final line search alpha, max atom move = 6.40047e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013035 | 0.013035 | 0.013035 | 0.0 | 84.67 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 4.87 Comm | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001157 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9057 -668.27492 -668.27492 132.23825 250.23787 121.73185 24.745034 -668.27492 0 9058 -668.27492 -668.27492 132.23825 250.23787 121.73185 24.745034 -668.27492 0 Loop time of 0.0142121 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 = -668.274918381 -668.274918381 -668.274918381 Force two-norm initial, final = 0.312983 0.312983 Force max component initial, final = 0.273684 0.273684 Final line search alpha, max atom move = 6.96917e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012695 | 0.012695 | 0.012695 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.13 Other | | 0.001096 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9058 -668.32512 -668.32512 -35.670088 172.17431 121.11405 -400.29862 -668.32512 0 9079 -668.32653 -668.32653 186.14761 80.105734 278.51719 199.8199 -668.32653 0 Loop time of 0.0384521 on 1 procs for 21 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 = -668.325122055 -668.326525101 -668.326525101 Force two-norm initial, final = 0.514733 0.387162 Force max component initial, final = 0.437804 0.304577 Final line search alpha, max atom move = 4.33446e-08 1.32018e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026471 | 0.026471 | 0.026471 | 0.0 | 68.84 Neigh | 0.0081019 | 0.0081019 | 0.0081019 | 0.0 | 21.07 Comm | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.13 Other | | 0.002442 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9079 -668.38885 -668.38885 -65.532059 -91.349286 278.32617 -383.57307 -668.38885 0 9090 -668.39046 -668.39046 78.893173 86.911327 91.87602 57.892171 -668.39046 0 Loop time of 0.0269299 on 1 procs for 11 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 = -668.388854005 -668.390456913 -668.390456913 Force two-norm initial, final = 0.559241 0.166545 Force max component initial, final = 0.419459 0.100441 Final line search alpha, max atom move = 2.34974e-07 2.3601e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019194 | 0.019194 | 0.019194 | 0.0 | 71.27 Neigh | 0.0050485 | 0.0050485 | 0.0050485 | 0.0 | 18.75 Comm | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.001708 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9090 -668.46434 -668.46434 -212.77572 -104.59547 94.200317 -627.93202 -668.46434 0 9100 -668.46712 -668.46712 182.8729 84.870281 115.44485 348.30358 -668.46712 0 9107 -668.4679 -668.4679 25.159579 40.716507 34.925256 -0.16302418 -668.4679 0 Loop time of 0.0344381 on 1 procs for 17 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 = -668.464344147 -668.467903659 -668.467903659 Force two-norm initial, final = 0.741446 0.102811 Force max component initial, final = 0.686603 0.0445128 Final line search alpha, max atom move = 8.5699e-07 3.8147e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024453 | 0.024453 | 0.024453 | 0.0 | 71.01 Neigh | 0.0065229 | 0.0065229 | 0.0065229 | 0.0 | 18.94 Comm | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 3.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002173 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9107 -668.55265 -668.55265 -235.6029 -32.061699 40.01393 -714.76092 -668.55265 0 9117 -668.55518 -668.55518 183.08384 177.18927 125.68788 246.37438 -668.55518 0 Loop time of 0.033479 on 1 procs for 10 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 = -668.552653145 -668.555184676 -668.555184676 Force two-norm initial, final = 0.809048 0.374493 Force max component initial, final = 0.781395 0.269402 Final line search alpha, max atom move = 4.29274e-08 1.15647e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024841 | 0.024841 | 0.024841 | 0.0 | 74.20 Neigh | 0.0049465 | 0.0049465 | 0.0049465 | 0.0 | 14.77 Comm | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.11 Other | | 0.002503 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9117 -668.64153 -668.64153 -18.940826 257.12822 124.63454 -438.58524 -668.64153 0 9119 -668.64179 -668.64179 82.07467 51.883272 51.605399 142.73534 -668.64179 0 Loop time of 0.0168378 on 1 procs for 2 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.641533353 -668.641790449 -668.641790449 Force two-norm initial, final = 0.631989 0.320054 Force max component initial, final = 0.479371 0.156054 Final line search alpha, max atom move = 8.34974e-08 1.30301e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014393 | 0.014393 | 0.014393 | 0.0 | 85.48 Neigh | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 4.05 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001276 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9119 -668.71982 -668.71982 -93.139507 175.34888 36.556536 -491.32393 -668.71982 0 9132 -668.73194 -668.73194 -12.001509 -31.904692 -352.86939 348.76956 -668.73194 0 Loop time of 0.0363259 on 1 procs for 13 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 = -668.719823843 -668.731942179 -668.731942179 Force two-norm initial, final = 0.731165 0.576673 Force max component initial, final = 0.536991 0.385514 Final line search alpha, max atom move = 2.53933e-08 9.78945e-09 Iterations, force evaluations = 13 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026143 | 0.026143 | 0.026143 | 0.0 | 71.97 Neigh | 0.0064151 | 0.0064151 | 0.0064151 | 0.0 | 17.66 Comm | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002516 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9132 -668.80607 -668.80607 -235.16481 10.181058 -395.1578 -320.51768 -668.80607 0 9169 -668.81793 -668.81793 1.5944774 -32.083232 -17.171057 54.037722 -668.81793 0 Loop time of 0.060626 on 1 procs for 37 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 = -668.806066288 -668.817929894 -668.817929894 Force two-norm initial, final = 0.619234 0.108721 Force max component initial, final = 0.431814 0.0590525 Final line search alpha, max atom move = 6.9123e-07 4.08189e-08 Iterations, force evaluations = 37 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044515 | 0.044515 | 0.044515 | 0.0 | 73.42 Neigh | 0.009685 | 0.009685 | 0.009685 | 0.0 | 15.98 Comm | 0.0020633 | 0.0020633 | 0.0020633 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.07 Other | | 0.004318 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9169 -668.88314 -668.88314 -275.65201 -130.96714 -67.643069 -628.34584 -668.88314 0 9179 -668.88612 -668.88612 25.058268 18.013968 16.572849 40.587986 -668.88612 0 Loop time of 0.0295639 on 1 procs for 10 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.883144623 -668.886120401 -668.886120401 Force two-norm initial, final = 0.748299 0.127871 Force max component initial, final = 0.686479 0.0443498 Final line search alpha, max atom move = 4.30069e-07 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021382 | 0.021382 | 0.021382 | 0.0 | 72.32 Neigh | 0.00527 | 0.00527 | 0.00527 | 0.0 | 17.83 Comm | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.001912 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9179 -668.93665 -668.93665 -257.89186 -181.1622 -13.763459 -578.74993 -668.93665 0 9200 -668.94308 -668.94308 101.20163 154.07421 144.4166 5.1140842 -668.94308 0 9201 -668.94308 -668.94308 101.20163 154.07421 144.4166 5.1140842 -668.94308 0 Loop time of 0.045579 on 1 procs for 22 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.936645917 -668.943083988 -668.943083988 Force two-norm initial, final = 0.69545 0.267633 Force max component initial, final = 0.632193 0.168263 Final line search alpha, max atom move = 1.13356e-07 1.90735e-08 Iterations, force evaluations = 22 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031274 | 0.031274 | 0.031274 | 0.0 | 68.62 Neigh | 0.0098112 | 0.0098112 | 0.0098112 | 0.0 | 21.53 Comm | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 3.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.002825 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9201 -668.97581 -668.97581 -129.27335 -62.325592 171.52591 -497.02036 -668.97581 0 9221 -668.97937 -668.97937 41.427388 114.13616 93.224139 -83.078134 -668.97937 0 Loop time of 0.0445511 on 1 procs for 20 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 = -668.975813275 -668.979367428 -668.979367428 Force two-norm initial, final = 0.617799 0.205917 Force max component initial, final = 0.542797 0.124634 Final line search alpha, max atom move = 1.53036e-07 1.90735e-08 Iterations, force evaluations = 20 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029289 | 0.029289 | 0.029289 | 0.0 | 65.74 Neigh | 0.010871 | 0.010871 | 0.010871 | 0.0 | 24.40 Comm | 0.001641 | 0.001641 | 0.001641 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.002716 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 30 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9221 -668.98917 -668.98917 -92.880358 -71.701718 189.4946 -396.43396 -668.98917 0 9235 -668.99291 -668.99291 207.61269 129.60277 244.2121 249.02321 -668.99291 0 Loop time of 0.0309031 on 1 procs for 14 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 = -668.989166482 -668.992905159 -668.992905159 Force two-norm initial, final = 0.497617 0.419382 Force max component initial, final = 0.432895 0.27198 Final line search alpha, max atom move = 4.67631e-08 1.27186e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022146 | 0.022146 | 0.022146 | 0.0 | 71.66 Neigh | 0.0057261 | 0.0057261 | 0.0057261 | 0.0 | 18.53 Comm | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.001951 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9235 -668.97823 -668.97823 181.74044 -12.323174 399.20702 158.33746 -668.97823 0 9236 -668.97823 -668.97823 181.74044 -12.323174 399.20702 158.33746 -668.97823 0 Loop time of 0.014771 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 = -668.978230743 -668.978230743 -668.978230743 Force two-norm initial, final = 0.47803 0.47803 Force max component initial, final = 0.435847 0.435847 Final line search alpha, max atom move = 4.37618e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013199 | 0.013199 | 0.013199 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.12 Other | | 0.001143 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9236 -668.94064 -668.94064 251.1288 -117.30099 577.81524 292.87214 -668.94064 0 9253 -668.94207 -668.94207 15.2141 33.956397 25.297152 -13.611249 -668.94207 0 Loop time of 0.031878 on 1 procs for 17 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.940639359 -668.942068832 -668.942068832 Force two-norm initial, final = 0.73223 0.0773677 Force max component initial, final = 0.630849 0.0370869 Final line search alpha, max atom move = 1.86044e-06 6.89981e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025129 | 0.025129 | 0.025129 | 0.0 | 78.83 Neigh | 0.0034442 | 0.0034442 | 0.0034442 | 0.0 | 10.80 Comm | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.00229 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9253 -668.88692 -668.88692 155.50333 -35.402878 188.37406 313.53882 -668.88692 0 9254 -668.88692 -668.88692 155.50333 -35.402878 188.37406 313.53882 -668.88692 0 Loop time of 0.021534 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 = -668.886918425 -668.886918425 -668.886918425 Force two-norm initial, final = 0.441002 0.441002 Force max component initial, final = 0.342353 0.342353 Final line search alpha, max atom move = 5.57129e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017885 | 0.017885 | 0.017885 | 0.0 | 83.06 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 5.16 Comm | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001887 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9254 -668.81809 -668.81809 357.17673 -51.507267 308.88575 814.15171 -668.81809 0 9255 -668.81809 -668.81809 357.17673 -51.507267 308.88575 814.15171 -668.81809 0 Loop time of 0.0199969 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 = -668.818092877 -668.818092877 -668.818092877 Force two-norm initial, final = 1.02011 1.02011 Force max component initial, final = 0.888973 0.888973 Final line search alpha, max atom move = 1.07278e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016709 | 0.016709 | 0.016709 | 0.0 | 83.56 Neigh | 0.00103 | 0.00103 | 0.00103 | 0.0 | 5.15 Comm | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001651 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9255 -668.74224 -668.74224 607.69521 2.768546 377.52339 1442.7937 -668.74224 0 9265 -668.75405 -668.75405 163.30628 83.306517 185.73087 220.88144 -668.75405 0 Loop time of 0.0285239 on 1 procs for 10 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 = -668.742244065 -668.754047065 -668.754047065 Force two-norm initial, final = 1.72607 0.393454 Force max component initial, final = 1.57539 0.241106 Final line search alpha, max atom move = 7.91082e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019999 | 0.019999 | 0.019999 | 0.0 | 70.11 Neigh | 0.0057361 | 0.0057361 | 0.0057361 | 0.0 | 20.11 Comm | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.00178 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9265 -668.68853 -668.68853 409.96928 200.1362 185.4668 844.30485 -668.68853 0 9266 -668.68853 -668.68853 409.96928 200.1362 185.4668 844.30485 -668.68853 0 Loop time of 0.01632 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 = -668.68852663 -668.68852663 -668.68852663 Force two-norm initial, final = 0.998012 0.998012 Force max component initial, final = 0.922143 0.922143 Final line search alpha, max atom move = 1.03419e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013886 | 0.013886 | 0.013886 | 0.0 | 85.09 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 4.62 Comm | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001209 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9266 -668.62972 -668.62972 609.27744 237.45846 150.35838 1440.0155 -668.62972 0 9282 -668.63994 -668.63994 119.30263 92.647512 73.838782 191.42161 -668.63994 0 Loop time of 0.0361111 on 1 procs for 16 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 = -668.629724045 -668.639943124 -668.639943124 Force two-norm initial, final = 1.64004 0.269219 Force max component initial, final = 1.57277 0.208997 Final line search alpha, max atom move = 9.78598e-08 2.04524e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025301 | 0.025301 | 0.025301 | 0.0 | 70.06 Neigh | 0.0071299 | 0.0071299 | 0.0071299 | 0.0 | 19.74 Comm | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.06 Other | | 0.002407 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9282 -668.5964 -668.5964 244.73483 45.706834 6.4032578 682.09439 -668.5964 0 9286 -668.59646 -668.59646 174.15217 158.72607 149.56931 214.16114 -668.59646 0 Loop time of 0.0219829 on 1 procs for 4 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 = -668.596398964 -668.596456153 -668.596456153 Force two-norm initial, final = 0.763597 0.369557 Force max component initial, final = 0.745194 0.233915 Final line search alpha, max atom move = 8.15403e-08 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016845 | 0.016845 | 0.016845 | 0.0 | 76.63 Neigh | 0.0029321 | 0.0029321 | 0.0029321 | 0.0 | 13.34 Comm | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.07 Other | | 0.001487 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9286 -668.56473 -668.56473 267.35546 71.449426 92.50333 638.11362 -668.56473 0 9300 -668.57076 -668.57076 -541.46966 -917.33827 -127.61443 -579.45628 -668.57076 0 9315 -668.572 -668.572 34.357166 59.624921 -30.281347 73.727924 -668.572 0 Loop time of 0.0474889 on 1 procs for 29 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 = -668.564725101 -668.571996793 -668.571996793 Force two-norm initial, final = 0.742939 0.136574 Force max component initial, final = 0.697167 0.080541 Final line search alpha, max atom move = 4.73634e-07 3.8147e-08 Iterations, force evaluations = 29 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034184 | 0.034184 | 0.034184 | 0.0 | 71.98 Neigh | 0.0083013 | 0.0083013 | 0.0083013 | 0.0 | 17.48 Comm | 0.001622 | 0.001622 | 0.001622 | 0.0 | 3.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.003329 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9315 -668.55539 -668.55539 116.54461 5.6861829 -67.630053 411.5777 -668.55539 0 9316 -668.55539 -668.55539 116.54461 5.6861829 -67.630053 411.5777 -668.55539 0 Loop time of 0.0152562 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 = -668.555391939 -668.555391939 -668.555391939 Force two-norm initial, final = 0.465839 0.465839 Force max component initial, final = 0.449751 0.449751 Final line search alpha, max atom move = 4.2409e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012969 | 0.012969 | 0.012969 | 0.0 | 85.01 Neigh | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 4.49 Comm | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001159 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9316 -668.55171 -668.55171 216.30027 22.235316 -69.295615 695.9611 -668.55171 0 9336 -668.55368 -668.55368 106.07406 144.80318 109.20175 64.217252 -668.55368 0 Loop time of 0.037246 on 1 procs for 20 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 = -668.551705811 -668.553679648 -668.553679648 Force two-norm initial, final = 0.774313 0.217788 Force max component initial, final = 0.760511 0.158264 Final line search alpha, max atom move = 2.17651e-07 3.44465e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02527 | 0.02527 | 0.02527 | 0.0 | 67.85 Neigh | 0.0082123 | 0.0082123 | 0.0082123 | 0.0 | 22.05 Comm | 0.00142 | 0.00142 | 0.00142 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002314 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9336 -668.56369 -668.56369 216.79377 238.92839 147.05906 264.39385 -668.56369 0 9337 -668.56369 -668.56369 216.79377 238.92839 147.05906 264.39385 -668.56369 0 Loop time of 0.0157778 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 = -668.563691619 -668.563691619 -668.563691619 Force two-norm initial, final = 0.426216 0.426216 Force max component initial, final = 0.28894 0.28894 Final line search alpha, max atom move = 6.6012e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013023 | 0.013023 | 0.013023 | 0.0 | 82.54 Neigh | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 6.43 Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.00125 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9337 -668.58633 -668.58633 323.75171 380.14525 220.13186 370.97802 -668.58633 0 9338 -668.58633 -668.58633 323.75171 380.14525 220.13186 370.97802 -668.58633 0 Loop time of 0.015455 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 = -668.586331031 -668.586331031 -668.586331031 Force two-norm initial, final = 0.632172 0.632172 Force max component initial, final = 0.415437 0.415437 Final line search alpha, max atom move = 2.29559e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013071 | 0.013071 | 0.013071 | 0.0 | 84.57 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 4.50 Comm | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001175 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9338 -668.62071 -668.62071 389.24663 503.88591 314.87715 348.97682 -668.62071 0 9339 -668.62071 -668.62071 389.24663 503.88591 314.87715 348.97682 -668.62071 0 Loop time of 0.0150099 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 = -668.620714895 -668.620714895 -668.620714895 Force two-norm initial, final = 0.758174 0.758174 Force max component initial, final = 0.550666 0.550666 Final line search alpha, max atom move = 1.73186e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013348 | 0.013348 | 0.013348 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001221 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9339 -668.66499 -668.66499 370.13958 532.38878 409.1744 168.85555 -668.66499 0 9366 -668.665 -668.665 317.11165 474.80759 354.61421 121.91316 -668.665 0 Loop time of 0.0648282 on 1 procs for 27 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 = -668.664993338 -668.665002207 -668.665002207 Force two-norm initial, final = 0.772642 0.679408 Force max component initial, final = 0.581815 0.518893 Final line search alpha, max atom move = 1.8379e-08 9.53674e-09 Iterations, force evaluations = 27 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057257 | 0.057257 | 0.057257 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.12 Other | | 0.005596 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9366 -668.71639 -668.71639 195.52601 376.83014 423.3491 -213.60122 -668.71639 0 9370 -668.7167 -668.7167 228.28643 207.79887 203.8213 273.23911 -668.7167 0 Loop time of 0.019001 on 1 procs for 4 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.716394344 -668.716703815 -668.716703815 Force two-norm initial, final = 0.717983 0.514444 Force max component initial, final = 0.462661 0.298698 Final line search alpha, max atom move = 2.51438e-08 7.51039e-09 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015568 | 0.015568 | 0.015568 | 0.0 | 81.93 Neigh | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 7.52 Comm | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001396 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9370 -668.77163 -668.77163 35.295665 41.791703 227.38723 -163.29194 -668.77163 0 9392 -668.77893 -668.77893 17.261058 -32.723356 16.988932 67.517598 -668.77893 0 Loop time of 0.0396729 on 1 procs for 22 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.771632367 -668.778933604 -668.778933604 Force two-norm initial, final = 0.5261 0.094453 Force max component initial, final = 0.248498 0.0737917 Final line search alpha, max atom move = 1.03391e-06 7.62939e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027817 | 0.027817 | 0.027817 | 0.0 | 70.12 Neigh | 0.0077472 | 0.0077472 | 0.0077472 | 0.0 | 19.53 Comm | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002638 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9392 -668.83802 -668.83802 -190.34367 -133.48524 -25.213082 -412.33269 -668.83802 0 9400 -668.83945 -668.83945 310.44642 382.19692 285.16884 263.9735 -668.83945 0 Loop time of 0.0258529 on 1 procs for 8 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.838015037 -668.839454594 -668.839454594 Force two-norm initial, final = 0.510622 0.599789 Force max component initial, final = 0.450575 0.417594 Final line search alpha, max atom move = 2.28374e-08 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019115 | 0.019115 | 0.019115 | 0.0 | 73.94 Neigh | 0.0040758 | 0.0040758 | 0.0040758 | 0.0 | 15.77 Comm | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.07 Other | | 0.001759 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9400 -668.89278 -668.89278 119.86908 362.28204 184.99647 -187.67128 -668.89278 0 9401 -668.89278 -668.89278 119.86908 362.28204 184.99647 -187.67128 -668.89278 0 Loop time of 0.0148072 on 1 procs for 1 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.892779099 -668.892779099 -668.892779099 Force two-norm initial, final = 0.531138 0.531138 Force max component initial, final = 0.395799 0.395799 Final line search alpha, max atom move = 2.40949e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013205 | 0.013205 | 0.013205 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.13 Other | | 0.001189 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9401 -668.93327 -668.93327 -48.461868 376.75632 48.464625 -570.60654 -668.93327 0 9404 -668.93369 -668.93369 208.52171 201.54255 180.21772 243.80487 -668.93369 0 Loop time of 0.01842 on 1 procs for 3 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.9332655 -668.933691705 -668.933691705 Force two-norm initial, final = 0.815818 0.512126 Force max component initial, final = 0.623397 0.266443 Final line search alpha, max atom move = 3.57929e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015075 | 0.015075 | 0.015075 | 0.0 | 81.84 Neigh | 0.001313 | 0.001313 | 0.001313 | 0.0 | 7.13 Comm | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001452 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9404 -668.95774 -668.95774 75.361644 232.78072 38.825987 -45.521777 -668.95774 0 9414 -668.96357 -668.96357 389.69135 427.98758 816.93433 -75.847856 -668.96357 0 Loop time of 0.030009 on 1 procs for 10 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.957744435 -668.963572442 -668.963572442 Force two-norm initial, final = 0.479262 1.03213 Force max component initial, final = 0.254291 0.892644 Final line search alpha, max atom move = 8.66938e-09 7.73867e-09 Iterations, force evaluations = 10 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022681 | 0.022681 | 0.022681 | 0.0 | 75.58 Neigh | 0.0041711 | 0.0041711 | 0.0041711 | 0.0 | 13.90 Comm | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.00212 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9414 -668.9686 -668.9686 328.34513 510.23567 709.23903 -234.43931 -668.9686 0 9418 -668.96907 -668.96907 217.59275 227.83722 253.5387 171.40232 -668.96907 0 Loop time of 0.0197279 on 1 procs for 4 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 = -668.968598737 -668.969071499 -668.969071499 Force two-norm initial, final = 1.01518 0.476921 Force max component initial, final = 0.774657 0.276865 Final line search alpha, max atom move = 3.44454e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01687 | 0.01687 | 0.01687 | 0.0 | 85.52 Neigh | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 3.74 Comm | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001547 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9418 -668.95169 -668.95169 246.68271 358.92064 205.46569 175.66179 -668.95169 0 9419 -668.95169 -668.95169 246.68271 358.92064 205.46569 175.66179 -668.95169 0 Loop time of 0.0161731 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 = -668.951687475 -668.951687475 -668.951687475 Force two-norm initial, final = 0.53266 0.53266 Force max component initial, final = 0.392039 0.392039 Final line search alpha, max atom move = 2.4326e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014361 | 0.014361 | 0.014361 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001327 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9419 -668.91242 -668.91242 350.75025 502.25773 214.9828 335.01023 -668.91242 0 9420 -668.91242 -668.91242 350.75025 502.25773 214.9828 335.01023 -668.91242 0 Loop time of 0.0151532 on 1 procs for 1 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.912423015 -668.912423015 -668.912423015 Force two-norm initial, final = 0.718321 0.718321 Force max component initial, final = 0.548602 0.548602 Final line search alpha, max atom move = 1.73837e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013524 | 0.013524 | 0.013524 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.0012 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9420 -668.85352 -668.85352 488.28664 586.74367 258.66475 619.4515 -668.85352 0 9421 -668.85352 -668.85352 488.28664 586.74367 258.66475 619.4515 -668.85352 0 Loop time of 0.0164711 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 = -668.853517831 -668.853517831 -668.853517831 Force two-norm initial, final = 0.99294 0.99294 Force max component initial, final = 0.67661 0.67661 Final line search alpha, max atom move = 7.04745e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013987 | 0.013987 | 0.013987 | 0.0 | 84.92 Neigh | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 4.09 Comm | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001285 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9421 -668.77727 -668.77727 617.54281 551.45 308.38386 992.79457 -668.77727 0 9422 -668.77727 -668.77727 617.54281 551.45 308.38386 992.79457 -668.77727 0 Loop time of 0.0164452 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 = -668.777270108 -668.777270108 -668.777270108 Force two-norm initial, final = 1.32861 1.32861 Force max component initial, final = 1.0844 1.0844 Final line search alpha, max atom move = 4.39723e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01398 | 0.01398 | 0.01398 | 0.0 | 85.01 Neigh | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 4.10 Comm | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001274 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9422 -668.68578 -668.68578 727.37025 393.38841 344.86144 1443.8609 -668.68578 0 9423 -668.68578 -668.68578 727.37025 393.38841 344.86144 1443.8609 -668.68578 0 Loop time of 0.0165079 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 = -668.685779273 -668.685779273 -668.685779273 Force two-norm initial, final = 1.75988 1.75988 Force max component initial, final = 1.57709 1.57709 Final line search alpha, max atom move = 3.02353e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014071 | 0.014071 | 0.014071 | 0.0 | 85.24 Neigh | 0.000669 | 0.000669 | 0.000669 | 0.0 | 4.05 Comm | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.14 Other | | 0.001282 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9423 -668.58161 -668.58161 847.18054 193.63141 362.56883 1985.3414 -668.58161 0 9433 -668.60006 -668.60006 45.113784 -428.92241 -146.67229 710.93606 -668.60006 0 Loop time of 0.0299811 on 1 procs for 10 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 = -668.581609485 -668.600061969 -668.600061969 Force two-norm initial, final = 2.34263 0.939832 Force max component initial, final = 2.16853 0.776555 Final line search alpha, max atom move = 1.23888e-08 9.62061e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021407 | 0.021407 | 0.021407 | 0.0 | 71.40 Neigh | 0.0054207 | 0.0054207 | 0.0054207 | 0.0 | 18.08 Comm | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.10 Other | | 0.002069 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9433 -668.55895 -668.55895 151.24722 -410.01302 -247.93063 1111.6853 -668.55895 0 9437 -668.55918 -668.55918 -68.788159 -67.080644 -55.701744 -83.58209 -668.55918 0 Loop time of 0.0283139 on 1 procs for 4 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 = -668.558954116 -668.559176735 -668.559176735 Force two-norm initial, final = 1.33667 0.232915 Force max component initial, final = 1.21475 0.0912768 Final line search alpha, max atom move = 2.30525e-07 2.10416e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020957 | 0.020957 | 0.020957 | 0.0 | 74.02 Neigh | 0.0042 | 0.0042 | 0.0042 | 0.0 | 14.83 Comm | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002187 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9437 -668.45424 -668.45424 97.913521 -164.03923 -62.035149 519.81494 -668.45424 0 9438 -668.45424 -668.45424 97.913521 -164.03923 -62.035149 519.81494 -668.45424 0 Loop time of 0.016717 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 = -668.454239705 -668.454239705 -668.454239705 Force two-norm initial, final = 0.691118 0.691118 Force max component initial, final = 0.56806 0.56806 Final line search alpha, max atom move = 1.67883e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014234 | 0.014234 | 0.014234 | 0.0 | 85.15 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 4.24 Comm | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001298 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9438 -668.3508 -668.3508 360.69444 -84.519924 -58.633374 1225.2366 -668.3508 0 9460 -668.37073 -668.37073 175.23374 168.0695 115.52942 242.10229 -668.37073 0 Loop time of 0.0433621 on 1 procs for 22 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 = -668.350801842 -668.370726405 -668.370726405 Force two-norm initial, final = 1.47005 0.368023 Force max component initial, final = 1.33895 0.264486 Final line search alpha, max atom move = 7.21154e-08 1.90735e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028027 | 0.028027 | 0.028027 | 0.0 | 64.63 Neigh | 0.011097 | 0.011097 | 0.011097 | 0.0 | 25.59 Comm | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.07 Other | | 0.00259 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9460 -668.29105 -668.29105 487.03989 387.51159 138.42442 935.18365 -668.29105 0 9490 -668.29802 -668.29802 235.11867 132.60469 306.5682 266.18313 -668.29802 0 Loop time of 0.0498569 on 1 procs for 30 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.291050402 -668.298016903 -668.298016903 Force two-norm initial, final = 1.14164 0.474637 Force max component initial, final = 1.02228 0.33528 Final line search alpha, max atom move = 4.19358e-08 1.40602e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031934 | 0.031934 | 0.031934 | 0.0 | 64.05 Neigh | 0.013047 | 0.013047 | 0.013047 | 0.0 | 26.17 Comm | 0.0018635 | 0.0018635 | 0.0018635 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.002975 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9490 -668.23662 -668.23662 519.47758 329.15907 339.73951 889.53416 -668.23662 0 9500 -668.23944 -668.23944 -0.009979881 57.133627 54.371405 -111.53497 -668.23944 0 9507 -668.2407 -668.2407 -85.389517 -89.027073 -81.226106 -85.915373 -668.2407 0 Loop time of 0.035846 on 1 procs for 17 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.236618359 -668.240702811 -668.240702811 Force two-norm initial, final = 1.13189 0.199421 Force max component initial, final = 0.972592 0.0973731 Final line search alpha, max atom move = 2.48285e-07 2.41763e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023532 | 0.023532 | 0.023532 | 0.0 | 65.65 Neigh | 0.0087483 | 0.0087483 | 0.0087483 | 0.0 | 24.41 Comm | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 3.67 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.002207 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 24 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9507 -668.19666 -668.19666 127.97453 29.65412 -49.397766 403.66722 -668.19666 0 9531 -668.20124 -668.20124 57.39233 52.013464 54.124845 66.038681 -668.20124 0 Loop time of 0.053242 on 1 procs for 24 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.196663593 -668.201236856 -668.201236856 Force two-norm initial, final = 0.50675 0.201333 Force max component initial, final = 0.441495 0.072217 Final line search alpha, max atom move = 2.64113e-07 1.90735e-08 Iterations, force evaluations = 24 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034795 | 0.034795 | 0.034795 | 0.0 | 65.35 Neigh | 0.013014 | 0.013014 | 0.013014 | 0.0 | 24.44 Comm | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.09 Other | | 0.003395 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9531 -668.17447 -668.17447 193.46631 109.31479 73.703474 397.38066 -668.17447 0 9542 -668.17644 -668.17644 2.3553101 -34.607064 -48.956278 90.629273 -668.17644 0 Loop time of 0.0327799 on 1 procs for 11 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.174466378 -668.176440405 -668.176440405 Force two-norm initial, final = 0.514031 0.159424 Force max component initial, final = 0.434676 0.0991363 Final line search alpha, max atom move = 3.84793e-07 3.8147e-08 Iterations, force evaluations = 11 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02322 | 0.02322 | 0.02322 | 0.0 | 70.84 Neigh | 0.0061707 | 0.0061707 | 0.0061707 | 0.0 | 18.82 Comm | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002199 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9542 -668.16618 -668.16618 72.789043 -1.3330455 -44.876174 264.57635 -668.16618 0 9543 -668.16618 -668.16618 72.789043 -1.3330455 -44.876174 264.57635 -668.16618 0 Loop time of 0.015018 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 = -668.166175844 -668.166175844 -668.166175844 Force two-norm initial, final = 0.319168 0.319168 Force max component initial, final = 0.289441 0.289441 Final line search alpha, max atom move = 6.58977e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012735 | 0.012735 | 0.012735 | 0.0 | 84.80 Neigh | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 4.43 Comm | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.13 Other | | 0.001168 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9543 -668.17212 -668.17212 84.346055 28.163015 -59.233805 284.10896 -668.17212 0 9544 -668.17212 -668.17212 84.346055 28.163015 -59.233805 284.10896 -668.17212 0 Loop time of 0.015321 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 = -668.172119994 -668.172119994 -668.172119994 Force two-norm initial, final = 0.342188 0.342188 Force max component initial, final = 0.310809 0.310809 Final line search alpha, max atom move = 6.13672e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01299 | 0.01299 | 0.01299 | 0.0 | 84.79 Neigh | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 4.49 Comm | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.05 Other | | 0.0012 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -668.19372 -668.19372 29.357284 41.08879 -91.728583 138.71165 -668.19372 0 9545 -668.19372 -668.19372 29.357284 41.08879 -91.728583 138.71165 -668.19372 0 Loop time of 0.0145111 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 = -668.193720147 -668.193720147 -668.193720147 Force two-norm initial, final = 0.218977 0.218977 Force max component initial, final = 0.151748 0.151748 Final line search alpha, max atom move = 2.51384e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012273 | 0.012273 | 0.012273 | 0.0 | 84.57 Neigh | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 4.72 Comm | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.08 Other | | 0.001121 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9545 -668.22932 -668.22932 -110.64303 -2.8946859 -140.28691 -188.7475 -668.22932 0 9552 -668.23047 -668.23047 285.87295 205.43595 358.61043 293.57248 -668.23047 0 Loop time of 0.0219951 on 1 procs for 7 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.229316155 -668.2304686 -668.2304686 Force two-norm initial, final = 0.305238 0.561271 Force max component initial, final = 0.206486 0.3923 Final line search alpha, max atom move = 1.91715e-08 7.52098e-09 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01757 | 0.01757 | 0.01757 | 0.0 | 79.88 Neigh | 0.002178 | 0.002178 | 0.002178 | 0.0 | 9.90 Comm | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.001532 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9552 -668.27951 -668.27951 51.93036 70.940519 301.29441 -216.44385 -668.27951 0 9556 -668.27964 -668.27964 185.82249 209.35766 256.97962 91.13019 -668.27964 0 Loop time of 0.019361 on 1 procs for 4 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 = -668.279514371 -668.27963989 -668.27963989 Force two-norm initial, final = 0.44613 0.410586 Force max component initial, final = 0.329553 0.281037 Final line search alpha, max atom move = 5.06909e-08 1.4246e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015212 | 0.015212 | 0.015212 | 0.0 | 78.57 Neigh | 0.0021749 | 0.0021749 | 0.0021749 | 0.0 | 11.23 Comm | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001328 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9556 -668.33947 -668.33947 -121.17389 -4.7263221 201.55825 -560.3536 -668.33947 0 9574 -668.34649 -668.34649 99.699506 115.16151 119.87889 64.058117 -668.34649 0 Loop time of 0.036175 on 1 procs for 18 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.339466797 -668.346486574 -668.346486574 Force two-norm initial, final = 0.745024 0.208212 Force max component initial, final = 0.612877 0.131067 Final line search alpha, max atom move = 1.91834e-07 2.5143e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023845 | 0.023845 | 0.023845 | 0.0 | 65.91 Neigh | 0.0087914 | 0.0087914 | 0.0087914 | 0.0 | 24.30 Comm | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Other | | 0.002155 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9574 -668.42371 -668.42371 -226.96097 -82.994539 84.335509 -682.22388 -668.42371 0 9584 -668.42616 -668.42616 69.735893 39.073196 44.012303 126.12218 -668.42616 0 Loop time of 0.0275478 on 1 procs for 10 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.423714765 -668.426160994 -668.426160994 Force two-norm initial, final = 0.796046 0.186226 Force max component initial, final = 0.745993 0.137943 Final line search alpha, max atom move = 1.88318e-07 2.59771e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019701 | 0.019701 | 0.019701 | 0.0 | 71.51 Neigh | 0.0050383 | 0.0050383 | 0.0050383 | 0.0 | 18.29 Comm | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.001806 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9584 -668.51226 -668.51226 -206.79831 -24.992092 28.651646 -624.05447 -668.51226 0 9600 -668.51962 -668.51962 -138.43218 -158.59475 -160.78844 -95.913351 -668.51962 0 9602 -668.51966 -668.51966 15.230325 0.3383706 -1.6414285 46.994031 -668.51966 0 Loop time of 0.035481 on 1 procs for 18 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 = -668.512263451 -668.51966238 -668.51966238 Force two-norm initial, final = 0.755505 0.113019 Force max component initial, final = 0.682275 0.0513871 Final line search alpha, max atom move = 9.199e-07 4.7271e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024219 | 0.024219 | 0.024219 | 0.0 | 68.26 Neigh | 0.0076621 | 0.0076621 | 0.0076621 | 0.0 | 21.59 Comm | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 3.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.06 Other | | 0.002253 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9602 -668.61341 -668.61341 -189.61577 120.24276 -5.2304102 -683.85965 -668.61341 0 9611 -668.61622 -668.61622 29.422489 49.505625 -25.076271 63.838114 -668.61622 0 Loop time of 0.02721 on 1 procs for 9 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.613406387 -668.616220587 -668.616220587 Force two-norm initial, final = 0.797608 0.142286 Force max component initial, final = 0.747482 0.0697957 Final line search alpha, max atom move = 4.4837e-07 3.12943e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020213 | 0.020213 | 0.020213 | 0.0 | 74.28 Neigh | 0.0042207 | 0.0042207 | 0.0042207 | 0.0 | 15.51 Comm | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001859 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9611 -668.70494 -668.70494 -156.53562 208.26368 -34.541664 -643.32887 -668.70494 0 9627 -668.71003 -668.71003 153.35542 45.992218 184.55337 229.52066 -668.71003 0 Loop time of 0.0396159 on 1 procs for 16 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 = -668.704935549 -668.71003222 -668.71003222 Force two-norm initial, final = 0.787518 0.349965 Force max component initial, final = 0.703088 0.250909 Final line search alpha, max atom move = 7.60176e-08 1.90735e-08 Iterations, force evaluations = 16 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027609 | 0.027609 | 0.027609 | 0.0 | 69.69 Neigh | 0.0079131 | 0.0079131 | 0.0079131 | 0.0 | 19.97 Comm | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002639 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9627 -668.79079 -668.79079 -74.511702 104.30478 160.81341 -488.65329 -668.79079 0 9630 -668.79104 -668.79104 277.46999 294.31559 301.01867 237.0757 -668.79104 0 Loop time of 0.0216041 on 1 procs for 3 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.790785342 -668.791040958 -668.791040958 Force two-norm initial, final = 0.634155 0.593488 Force max component initial, final = 0.533942 0.328841 Final line search alpha, max atom move = 2.9001e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01786 | 0.01786 | 0.01786 | 0.0 | 82.67 Neigh | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 6.54 Comm | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001672 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9630 -668.85641 -668.85641 2.6688704 187.6399 267.4943 -447.12759 -668.85641 0 9658 -668.87606 -668.87606 118.65798 313.84403 48.088891 -5.9589796 -668.87606 0 Loop time of 0.051542 on 1 procs for 28 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 = -668.856414854 -668.876056294 -668.876056294 Force two-norm initial, final = 0.755079 0.374812 Force max component initial, final = 0.488503 0.342794 Final line search alpha, max atom move = 6.14918e-08 2.1079e-08 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034492 | 0.034492 | 0.034492 | 0.0 | 66.92 Neigh | 0.012002 | 0.012002 | 0.012002 | 0.0 | 23.29 Comm | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.003197 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9658 -668.93437 -668.93437 -196.07257 82.633916 30.927092 -701.77871 -668.93437 0 9680 -668.94171 -668.94171 385.85215 172.12768 559.54251 425.88625 -668.94171 0 Loop time of 0.0425141 on 1 procs for 22 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 = -668.934372459 -668.941709808 -668.941709808 Force two-norm initial, final = 0.823438 0.801897 Force max component initial, final = 0.76654 0.611045 Final line search alpha, max atom move = 1.70955e-08 1.04461e-08 Iterations, force evaluations = 22 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031718 | 0.031718 | 0.031718 | 0.0 | 74.61 Neigh | 0.0065331 | 0.0065331 | 0.0065331 | 0.0 | 15.37 Comm | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.002865 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9680 -668.98428 -668.98428 109.72092 -100.12881 593.51576 -164.22418 -668.98428 0 9700 -668.98779 -668.98779 414.92557 472.74762 224.80687 547.22221 -668.98779 0 9711 -668.99139 -668.99139 53.892485 133.89462 151.31766 -123.53482 -668.99139 0 Loop time of 0.0579441 on 1 procs for 31 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 = -668.984278267 -668.991385657 -668.991385657 Force two-norm initial, final = 0.703864 0.266501 Force max component initial, final = 0.648085 0.165171 Final line search alpha, max atom move = 1.28171e-07 2.11702e-08 Iterations, force evaluations = 31 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038136 | 0.038136 | 0.038136 | 0.0 | 65.81 Neigh | 0.014116 | 0.014116 | 0.014116 | 0.0 | 24.36 Comm | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 3.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.003527 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9711 -669.0124 -669.0124 -131.20831 -115.53991 254.8134 -532.89843 -669.0124 0 9714 -669.01256 -669.01256 163.98195 156.98922 275.87955 59.077081 -669.01256 0 Loop time of 0.0191469 on 1 procs for 3 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.012398868 -669.012559365 -669.012559365 Force two-norm initial, final = 0.665081 0.36716 Force max component initial, final = 0.581848 0.30114 Final line search alpha, max atom move = 6.33376e-08 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016397 | 0.016397 | 0.016397 | 0.0 | 85.64 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 3.75 Comm | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001469 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9714 -669.00743 -669.00743 93.360049 -41.262292 430.98066 -109.63822 -669.00743 0 9718 -669.00755 -669.00755 171.2241 130.54734 254.73137 128.39359 -669.00755 0 Loop time of 0.0195291 on 1 procs for 4 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.007430995 -669.007545737 -669.007545737 Force two-norm initial, final = 0.498521 0.357798 Force max component initial, final = 0.470517 0.278042 Final line search alpha, max atom move = 6.85992e-08 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016766 | 0.016766 | 0.016766 | 0.0 | 85.85 Neigh | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 3.48 Comm | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001504 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9718 -668.97888 -668.97888 208.77602 -3.8034388 431.89006 198.24143 -668.97888 0 9719 -668.97888 -668.97888 208.77602 -3.8034388 431.89006 198.24143 -668.97888 0 Loop time of 0.0148029 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 = -668.978877429 -668.978877429 -668.978877429 Force two-norm initial, final = 0.524309 0.524309 Force max component initial, final = 0.471496 0.471496 Final line search alpha, max atom move = 4.04532e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013231 | 0.013231 | 0.013231 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001178 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9719 -668.93087 -668.93087 339.87174 -70.586801 596.87048 493.33153 -668.93087 0 9720 -668.93087 -668.93087 339.87174 -70.586801 596.87048 493.33153 -668.93087 0 Loop time of 0.0160999 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 = -668.930871459 -668.930871459 -668.930871459 Force two-norm initial, final = 0.86143 0.86143 Force max component initial, final = 0.651605 0.651605 Final line search alpha, max atom move = 1.46358e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013721 | 0.013721 | 0.013721 | 0.0 | 85.22 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 4.37 Comm | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.001206 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9720 -668.86885 -668.86885 549.42537 -57.311109 724.87886 980.70838 -668.86885 0 9732 -668.87233 -668.87233 71.491145 -18.815492 -6.504214 239.79314 -668.87233 0 Loop time of 0.0275691 on 1 procs for 12 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.868846914 -668.872330498 -668.872330498 Force two-norm initial, final = 1.36754 0.284359 Force max component initial, final = 1.07064 0.261777 Final line search alpha, max atom move = 1.03529e-07 2.71014e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020952 | 0.020952 | 0.020952 | 0.0 | 76.00 Neigh | 0.0038073 | 0.0038073 | 0.0038073 | 0.0 | 13.81 Comm | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.07 Other | | 0.001898 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 11 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9732 -668.80783 -668.80783 330.41727 89.456726 65.411274 836.38381 -668.80783 0 9743 -668.81015 -668.81015 -34.24083 -87.891343 -93.745896 78.914748 -668.81015 0 Loop time of 0.0353482 on 1 procs for 11 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.807832456 -668.810154062 -668.810154062 Force two-norm initial, final = 0.940216 0.200165 Force max component initial, final = 0.913286 0.102395 Final line search alpha, max atom move = 1.51507e-07 1.55135e-08 Iterations, force evaluations = 11 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024298 | 0.024298 | 0.024298 | 0.0 | 68.74 Neigh | 0.0075233 | 0.0075233 | 0.0075233 | 0.0 | 21.28 Comm | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.18 Other | | 0.002256 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9743 -668.7505 -668.7505 224.82071 38.197268 -68.703865 704.96872 -668.7505 0 9747 -668.75059 -668.75059 180.10649 153.66062 128.14563 258.51323 -668.75059 0 Loop time of 0.0220189 on 1 procs for 4 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 = -668.750497444 -668.75059064 -668.75059064 Force two-norm initial, final = 0.787711 0.384258 Force max component initial, final = 0.769932 0.282263 Final line search alpha, max atom move = 6.75733e-08 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016901 | 0.016901 | 0.016901 | 0.0 | 76.76 Neigh | 0.0029168 | 0.0029168 | 0.0029168 | 0.0 | 13.25 Comm | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001489 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9747 -668.69716 -668.69716 400.43795 197.8463 136.70556 866.76198 -668.69716 0 9748 -668.69716 -668.69716 400.43795 197.8463 136.70556 866.76198 -668.69716 0 Loop time of 0.0163329 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 = -668.697156756 -668.697156756 -668.697156756 Force two-norm initial, final = 1.02025 1.02025 Force max component initial, final = 0.946653 0.946653 Final line search alpha, max atom move = 1.00742e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013892 | 0.013892 | 0.013892 | 0.0 | 85.06 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 4.39 Comm | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001218 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9748 -668.65327 -668.65327 574.74666 156.736 144.59263 1422.9114 -668.65327 0 9749 -668.65327 -668.65327 574.74666 156.736 144.59263 1422.9114 -668.65327 0 Loop time of 0.0171921 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 = -668.65326604 -668.65326604 -668.65326604 Force two-norm initial, final = 1.61894 1.61894 Force max component initial, final = 1.55406 1.55406 Final line search alpha, max atom move = 3.06832e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014628 | 0.014628 | 0.014628 | 0.0 | 85.09 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 4.22 Comm | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001319 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9749 -668.62081 -668.62081 718.94018 83.503938 155.35409 1917.9625 -668.62081 0 9784 -668.63835 -668.63835 25.897698 28.046544 26.30363 23.342919 -668.63835 0 Loop time of 0.0573211 on 1 procs for 35 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.620805706 -668.638345538 -668.638345538 Force two-norm initial, final = 2.15711 0.0906033 Force max component initial, final = 2.09474 0.0306504 Final line search alpha, max atom move = 1.24458e-06 3.8147e-08 Iterations, force evaluations = 35 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036975 | 0.036975 | 0.036975 | 0.0 | 64.50 Neigh | 0.014637 | 0.014637 | 0.014637 | 0.0 | 25.54 Comm | 0.0021756 | 0.0021756 | 0.0021756 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.07 Other | | 0.003492 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 42 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9784 -668.62297 -668.62297 142.76165 -7.0561277 29.415032 405.92605 -668.62297 0 9800 -668.6243 -668.6243 132.87058 63.914078 239.041 95.656662 -668.6243 0 9822 -668.62479 -668.62479 89.063416 131.6029 -4.3622652 139.94962 -668.62479 0 Loop time of 0.0636749 on 1 procs for 38 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 = -668.622968437 -668.624794106 -668.624794106 Force two-norm initial, final = 0.455969 0.215087 Force max component initial, final = 0.443524 0.152894 Final line search alpha, max atom move = 2.49499e-07 3.8147e-08 Iterations, force evaluations = 38 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045351 | 0.045351 | 0.045351 | 0.0 | 71.22 Neigh | 0.011675 | 0.011675 | 0.011675 | 0.0 | 18.33 Comm | 0.0022101 | 0.0022101 | 0.0022101 | 0.0 | 3.47 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.09 Other | | 0.004362 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9822 -668.62212 -668.62212 200.85072 156.16272 5.045296 441.34415 -668.62212 0 9823 -668.62212 -668.62212 200.85072 156.16272 5.045296 441.34415 -668.62212 0 Loop time of 0.0178549 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 = -668.622120933 -668.622120933 -668.622120933 Force two-norm initial, final = 0.515917 0.515917 Force max component initial, final = 0.482253 0.482253 Final line search alpha, max atom move = 3.95508e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015103 | 0.015103 | 0.015103 | 0.0 | 84.59 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 3.91 Comm | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001535 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9823 -668.63137 -668.63137 308.92898 243.25473 23.031523 660.5007 -668.63137 0 9832 -668.63194 -668.63194 127.00858 22.163903 191.16308 167.69875 -668.63194 0 Loop time of 0.025049 on 1 procs for 9 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 = -668.631368756 -668.631940839 -668.631940839 Force two-norm initial, final = 0.774422 0.292048 Force max component initial, final = 0.721723 0.208949 Final line search alpha, max atom move = 8.21405e-08 1.71632e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018284 | 0.018284 | 0.018284 | 0.0 | 72.99 Neigh | 0.004209 | 0.004209 | 0.004209 | 0.0 | 16.80 Comm | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.001685 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9832 -668.65307 -668.65307 213.5996 145.02538 221.86102 273.91239 -668.65307 0 9833 -668.65307 -668.65307 213.5996 145.02538 221.86102 273.91239 -668.65307 0 Loop time of 0.0153999 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.653074571 -668.653074571 -668.653074571 Force two-norm initial, final = 0.424473 0.424473 Force max component initial, final = 0.299327 0.299327 Final line search alpha, max atom move = 6.37212e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012931 | 0.012931 | 0.012931 | 0.0 | 83.97 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 5.16 Comm | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.00119 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9833 -668.68485 -668.68485 256.55658 249.74752 267.22647 252.69575 -668.68485 0 9834 -668.68485 -668.68485 256.55658 249.74752 267.22647 252.69575 -668.68485 0 Loop time of 0.0153651 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 = -668.684850448 -668.684850448 -668.684850448 Force two-norm initial, final = 0.495068 0.495068 Force max component initial, final = 0.292021 0.292021 Final line search alpha, max atom move = 3.26577e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01298 | 0.01298 | 0.01298 | 0.0 | 84.48 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 4.53 Comm | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001206 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9834 -668.72564 -668.72564 223.91715 265.4223 319.19013 87.139012 -668.72564 0 9835 -668.72564 -668.72564 223.91715 265.4223 319.19013 87.139012 -668.72564 0 Loop time of 0.014601 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 = -668.725639034 -668.725639034 -668.725639034 Force two-norm initial, final = 0.49015 0.49015 Force max component initial, final = 0.348806 0.348806 Final line search alpha, max atom move = 2.73411e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013001 | 0.013001 | 0.013001 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001167 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9835 -668.77285 -668.77285 96.292897 155.32188 357.71298 -224.15617 -668.77285 0 9846 -668.77574 -668.77574 172.70884 114.35044 116.64084 287.13525 -668.77574 0 Loop time of 0.0288041 on 1 procs for 11 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 = -668.772850055 -668.775736065 -668.775736065 Force two-norm initial, final = 0.562849 0.366847 Force max component initial, final = 0.390903 0.313845 Final line search alpha, max atom move = 6.07735e-08 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02018 | 0.02018 | 0.02018 | 0.0 | 70.06 Neigh | 0.0056756 | 0.0056756 | 0.0056756 | 0.0 | 19.70 Comm | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.001865 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9846 -668.82855 -668.82855 -20.94028 -53.378346 115.65244 -125.09494 -668.82855 0 9863 -668.83024 -668.83024 266.74405 197.51666 201.58857 401.12693 -668.83024 0 Loop time of 0.0416741 on 1 procs for 17 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 = -668.828545594 -668.830236101 -668.830236101 Force two-norm initial, final = 0.269269 0.538939 Force max component initial, final = 0.136692 0.438336 Final line search alpha, max atom move = 2.50548e-08 1.09824e-08 Iterations, force evaluations = 17 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02945 | 0.02945 | 0.02945 | 0.0 | 70.67 Neigh | 0.0078778 | 0.0078778 | 0.0078778 | 0.0 | 18.90 Comm | 0.001493 | 0.001493 | 0.001493 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002821 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9863 -668.8831 -668.8831 63.889626 75.667424 147.73579 -31.734341 -668.8831 0 9872 -668.88481 -668.88481 130.10617 163.12531 114.55572 112.63746 -668.88481 0 Loop time of 0.023953 on 1 procs for 9 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 = -668.883103917 -668.884814463 -668.884814463 Force two-norm initial, final = 0.26704 0.262241 Force max component initial, final = 0.161408 0.178219 Final line search alpha, max atom move = 1.19682e-07 2.13296e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018672 | 0.018672 | 0.018672 | 0.0 | 77.95 Neigh | 0.0027611 | 0.0027611 | 0.0027611 | 0.0 | 11.53 Comm | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.06 Other | | 0.001734 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9872 -668.93206 -668.93206 -47.92071 136.81296 5.8465339 -286.42162 -668.93206 0 9874 -668.93225 -668.93225 164.16784 203.19675 168.0752 121.23156 -668.93225 0 Loop time of 0.015203 on 1 procs for 2 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.932062635 -668.932248753 -668.932248753 Force two-norm initial, final = 0.37358 0.346023 Force max component initial, final = 0.312909 0.221953 Final line search alpha, max atom move = 5.65683e-08 1.25555e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012898 | 0.012898 | 0.012898 | 0.0 | 84.84 Neigh | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 4.27 Comm | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001202 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9874 -668.96566 -668.96566 24.980957 239.95231 28.181522 -193.19096 -668.96566 0 9882 -668.96871 -668.96871 123.81365 148.85422 73.331146 149.25559 -668.96871 0 Loop time of 0.0234692 on 1 procs for 8 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 = -668.965657505 -668.968708986 -668.968708986 Force two-norm initial, final = 0.407442 0.264835 Force max component initial, final = 0.262121 0.163061 Final line search alpha, max atom move = 8.47045e-08 1.3812e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0171 | 0.0171 | 0.0171 | 0.0 | 72.86 Neigh | 0.003967 | 0.003967 | 0.003967 | 0.0 | 16.90 Comm | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.07 Other | | 0.001575 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9882 -668.98519 -668.98519 43.221977 253.81671 -67.328824 -56.821953 -668.98519 0 9886 -668.98536 -668.98536 117.06613 113.25453 122.01917 115.92468 -668.98536 0 Loop time of 0.0178618 on 1 procs for 4 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 = -668.985192968 -668.985358876 -668.985358876 Force two-norm initial, final = 0.313462 0.247228 Force max component initial, final = 0.277242 0.13329 Final line search alpha, max atom move = 1.23892e-07 1.65135e-08 Iterations, force evaluations = 4 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014566 | 0.014566 | 0.014566 | 0.0 | 81.55 Neigh | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 7.71 Comm | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001334 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9886 -668.97927 -668.97927 119.67062 275.66577 19.582961 63.763116 -668.97927 0 9887 -668.97927 -668.97927 119.67062 275.66577 19.582961 63.763116 -668.97927 0 Loop time of 0.0148008 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 = -668.979271174 -668.979271174 -668.979271174 Force two-norm initial, final = 0.330911 0.330911 Force max component initial, final = 0.301099 0.301099 Final line search alpha, max atom move = 6.33463e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01321 | 0.01321 | 0.01321 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.12 Other | | 0.001189 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9887 -668.94937 -668.94937 205.9019 472.47036 -27.440615 172.67596 -668.94937 0 9888 -668.94937 -668.94937 205.9019 472.47036 -27.440615 172.67596 -668.94937 0 Loop time of 0.0144012 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 = -668.949370646 -668.949370646 -668.949370646 Force two-norm initial, final = 0.568198 0.568198 Force max component initial, final = 0.51606 0.51606 Final line search alpha, max atom move = 3.69598e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012808 | 0.012808 | 0.012808 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001189 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9888 -668.89696 -668.89696 349.33813 646.66023 -26.84452 428.19869 -668.89696 0 9889 -668.89696 -668.89696 349.33813 646.66023 -26.84452 428.19869 -668.89696 0 Loop time of 0.0150471 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 = -668.896957699 -668.896957699 -668.896957699 Force two-norm initial, final = 0.881871 0.881871 Force max component initial, final = 0.706321 0.706321 Final line search alpha, max atom move = 1.3502e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013429 | 0.013429 | 0.013429 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.001196 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9889 -668.82457 -668.82457 507.23655 727.95057 -1.2463768 795.00545 -668.82457 0 9890 -668.82457 -668.82457 507.23655 727.95057 -1.2463768 795.00545 -668.82457 0 Loop time of 0.0231791 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 = -668.824569413 -668.824569413 -668.824569413 Force two-norm initial, final = 1.24691 1.24691 Force max component initial, final = 0.868353 0.868353 Final line search alpha, max atom move = 5.49128e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019278 | 0.019278 | 0.019278 | 0.0 | 83.17 Neigh | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 4.42 Comm | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.002164 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9890 -668.73462 -668.73462 644.92702 665.36325 25.650648 1243.7672 -668.73462 0 9891 -668.73462 -668.73462 644.92702 665.36325 25.650648 1243.7672 -668.73462 0 Loop time of 0.0164239 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 = -668.734615978 -668.734615978 -668.734615978 Force two-norm initial, final = 1.66038 1.66038 Force max component initial, final = 1.35852 1.35852 Final line search alpha, max atom move = 3.50998e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013896 | 0.013896 | 0.013896 | 0.0 | 84.61 Neigh | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 4.00 Comm | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001379 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9891 -668.62906 -668.62906 760.16149 470.59601 42.983303 1766.9052 -668.62906 0 9900 -668.65283 -668.65283 418.35961 374.19527 350.47189 530.41167 -668.65283 0 9901 -668.65283 -668.65283 418.35961 374.19527 350.47189 530.41167 -668.65283 0 Loop time of 0.0303309 on 1 procs for 10 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 = -668.629058442 -668.652826604 -668.652826604 Force two-norm initial, final = 2.17367 0.823286 Force max component initial, final = 1.92992 0.579132 Final line search alpha, max atom move = 1.00917e-08 5.84443e-09 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020954 | 0.020954 | 0.020954 | 0.0 | 69.08 Neigh | 0.0061088 | 0.0061088 | 0.0061088 | 0.0 | 20.14 Comm | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 3.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002111 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9901 -668.54788 -668.54788 522.69843 158.86953 348.22553 1061.0002 -668.54788 0 9924 -668.55525 -668.55525 60.010643 23.954813 132.70527 23.371843 -668.55525 0 Loop time of 0.0502088 on 1 procs for 23 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 = -668.547878139 -668.555254261 -668.555254261 Force two-norm initial, final = 1.28129 0.166249 Force max component initial, final = 1.15915 0.145029 Final line search alpha, max atom move = 2.32441e-07 3.37106e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033093 | 0.033093 | 0.033093 | 0.0 | 65.91 Neigh | 0.011936 | 0.011936 | 0.011936 | 0.0 | 23.77 Comm | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.003311 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9924 -668.51695 -668.51695 162.75771 34.350818 57.578953 396.34335 -668.51695 0 9925 -668.51695 -668.51695 162.75771 34.350818 57.578953 396.34335 -668.51695 0 Loop time of 0.0163519 on 1 procs for 1 steps with 116 atoms 122.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.516954066 -668.516954066 -668.516954066 Force two-norm initial, final = 0.45024 0.45024 Force max component initial, final = 0.43313 0.43313 Final line search alpha, max atom move = 4.40364e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013815 | 0.013815 | 0.013815 | 0.0 | 84.49 Neigh | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 4.04 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001344 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9925 -668.40826 -668.40826 344.83526 -64.6862 65.570167 1033.6218 -668.40826 0 9935 -668.4131 -668.4131 -177.35608 -208.07122 -187.21262 -136.78442 -668.4131 0 Loop time of 0.030081 on 1 procs for 10 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 = -668.408260659 -668.413096828 -668.413096828 Force two-norm initial, final = 1.18255 0.382479 Force max component initial, final = 1.12956 0.227488 Final line search alpha, max atom move = 1.1559e-07 2.62954e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020641 | 0.020641 | 0.020641 | 0.0 | 68.62 Neigh | 0.0062535 | 0.0062535 | 0.0062535 | 0.0 | 20.79 Comm | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.00203 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9935 -668.31671 -668.31671 112.02886 -85.061382 -150.15583 571.30378 -668.31671 0 9954 -668.32362 -668.32362 22.534851 30.325781 33.114669 4.1641014 -668.32362 0 Loop time of 0.0387192 on 1 procs for 19 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.316707968 -668.323621177 -668.323621177 Force two-norm initial, final = 0.698359 0.11241 Force max component initial, final = 0.624519 0.0362105 Final line search alpha, max atom move = 5.26738e-07 1.90735e-08 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02683 | 0.02683 | 0.02683 | 0.0 | 69.29 Neigh | 0.007915 | 0.007915 | 0.007915 | 0.0 | 20.44 Comm | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002544 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9954 -668.24409 -668.24409 372.57583 277.37731 99.40649 740.94369 -668.24409 0 9955 -668.24409 -668.24409 372.57583 277.37731 99.40649 740.94369 -668.24409 0 Loop time of 0.016706 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 = -668.244093264 -668.244093264 -668.244093264 Force two-norm initial, final = 0.927094 0.927094 Force max component initial, final = 0.810088 0.810088 Final line search alpha, max atom move = 1.17725e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013865 | 0.013865 | 0.013865 | 0.0 | 83.00 Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 6.35 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001266 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9955 -668.17855 -668.17855 702.06646 509.05501 178.27336 1418.871 -668.17855 0 10000 -668.20239 -668.20239 212.9282 319.69569 309.92364 9.1652703 -668.20239 0 10018 -668.20489 -668.20489 156.99186 62.100596 149.94551 258.92948 -668.20489 0 Loop time of 0.0984032 on 1 procs for 63 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 = -668.178550631 -668.204890523 -668.204890523 Force two-norm initial, final = 1.74469 0.350056 Force max component initial, final = 1.55128 0.28304 Final line search alpha, max atom move = 6.7388e-08 1.90735e-08 Iterations, force evaluations = 63 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060984 | 0.060984 | 0.060984 | 0.0 | 61.97 Neigh | 0.02731 | 0.02731 | 0.02731 | 0.0 | 27.75 Comm | 0.0038593 | 0.0038593 | 0.0038593 | 0.0 | 3.92 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.08 Other | | 0.006155 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 71 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10018 -668.16914 -668.16914 404.15021 228.01407 220.30523 764.13131 -668.16914 0 10027 -668.17105 -668.17105 303.07363 252.94713 253.05512 403.21864 -668.17105 0 Loop time of 0.0278881 on 1 procs for 9 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 = -668.169144239 -668.171046337 -668.171046337 Force two-norm initial, final = 0.926786 0.599725 Force max component initial, final = 0.835958 0.441081 Final line search alpha, max atom move = 2.54527e-08 1.12267e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019897 | 0.019897 | 0.019897 | 0.0 | 71.35 Neigh | 0.0050919 | 0.0050919 | 0.0050919 | 0.0 | 18.26 Comm | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001907 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10027 -668.15021 -668.15021 461.24867 351.63231 297.99676 734.11695 -668.15021 0 10028 -668.15021 -668.15021 461.24867 351.63231 297.99676 734.11695 -668.15021 0 Loop time of 0.017355 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 = -668.150205011 -668.150205011 -668.150205011 Force two-norm initial, final = 0.954138 0.954138 Force max component initial, final = 0.803213 0.803213 Final line search alpha, max atom move = 1.18732e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0145 | 0.0145 | 0.0145 | 0.0 | 83.55 Neigh | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 5.76 Comm | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001334 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10028 -668.14258 -668.14258 532.04109 401.48175 309.50925 885.13226 -668.14258 0 10029 -668.14258 -668.14258 532.04109 401.48175 309.50925 885.13226 -668.14258 0 Loop time of 0.0171931 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 = -668.142577971 -668.142577971 -668.142577971 Force two-norm initial, final = 1.12309 1.12309 Force max component initial, final = 0.968442 0.968442 Final line search alpha, max atom move = 9.84751e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014615 | 0.014615 | 0.014615 | 0.0 | 85.01 Neigh | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 3.92 Comm | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.06 Other | | 0.001351 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10029 -668.14861 -668.14861 519.35043 417.43382 287.4559 853.16157 -668.14861 0 10030 -668.14861 -668.14861 519.35043 417.43382 287.4559 853.16157 -668.14861 0 Loop time of 0.016263 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 = -668.148606043 -668.148606043 -668.148606043 Force two-norm initial, final = 1.09208 1.09208 Force max component initial, final = 0.933463 0.933463 Final line search alpha, max atom move = 1.02165e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01392 | 0.01392 | 0.01392 | 0.0 | 85.59 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 4.17 Comm | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001202 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10030 -668.16774 -668.16774 417.83452 388.10922 231.76957 633.62476 -668.16774 0 10031 -668.16774 -668.16774 417.83452 388.10922 231.76957 633.62476 -668.16774 0 Loop time of 0.0163541 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 = -668.167742461 -668.167742461 -668.167742461 Force two-norm initial, final = 0.857596 0.857596 Force max component initial, final = 0.693263 0.693263 Final line search alpha, max atom move = 1.37563e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013938 | 0.013938 | 0.013938 | 0.0 | 85.23 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 4.27 Comm | 0.000453 | 0.000453 | 0.000453 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001248 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10031 -668.19875 -668.19875 218.8704 286.32565 146.44158 223.84398 -668.19875 0 10032 -668.19875 -668.19875 218.8704 286.32565 146.44158 223.84398 -668.19875 0 Loop time of 0.01618 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 = -668.198748132 -668.198748132 -668.198748132 Force two-norm initial, final = 0.46148 0.46148 Force max component initial, final = 0.313275 0.313275 Final line search alpha, max atom move = 3.04421e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01374 | 0.01374 | 0.01374 | 0.0 | 84.92 Neigh | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 4.65 Comm | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001151 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10032 -668.24048 -668.24048 -70.62914 98.283717 42.811579 -352.98272 -668.24048 0 10060 -668.24635 -668.24635 160.70113 293.49015 -105.73793 294.35118 -668.24635 0 Loop time of 0.051872 on 1 procs for 28 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 = -668.240483547 -668.246350265 -668.246350265 Force two-norm initial, final = 0.521377 0.472294 Force max component initial, final = 0.386206 0.322104 Final line search alpha, max atom move = 4.97145e-08 1.60132e-08 Iterations, force evaluations = 28 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03584 | 0.03584 | 0.03584 | 0.0 | 69.09 Neigh | 0.010815 | 0.010815 | 0.010815 | 0.0 | 20.85 Comm | 0.0019457 | 0.0019457 | 0.0019457 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.003226 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10060 -668.30507 -668.30507 -197.88625 42.893969 -208.07826 -428.47445 -668.30507 0 10068 -668.30761 -668.30761 232.30565 159.40289 328.37731 209.13676 -668.30761 0 Loop time of 0.0236199 on 1 procs for 8 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 = -668.305066884 -668.30760761 -668.30760761 Force two-norm initial, final = 0.579497 0.474999 Force max component initial, final = 0.468694 0.359181 Final line search alpha, max atom move = 5.31027e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018964 | 0.018964 | 0.018964 | 0.0 | 80.29 Neigh | 0.0022018 | 0.0022018 | 0.0022018 | 0.0 | 9.32 Comm | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.00162 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10068 -668.38011 -668.38011 -130.51913 -61.964595 248.83007 -578.42288 -668.38011 0 10091 -668.38968 -668.38968 26.391486 -15.163547 39.319652 55.018352 -668.38968 0 Loop time of 0.0425379 on 1 procs for 23 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.380106992 -668.389680368 -668.389680368 Force two-norm initial, final = 0.769251 0.111839 Force max component initial, final = 0.632582 0.0601816 Final line search alpha, max atom move = 9.17969e-07 5.52448e-08 Iterations, force evaluations = 23 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029565 | 0.029565 | 0.029565 | 0.0 | 69.50 Neigh | 0.008786 | 0.008786 | 0.008786 | 0.0 | 20.65 Comm | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.002687 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10091 -668.47915 -668.47915 -268.95397 -62.358682 -4.3842617 -740.11897 -668.47915 0 10100 -668.48288 -668.48288 328.20401 313.34412 322.20579 349.06212 -668.48288 0 10102 -668.48289 -668.48289 -13.264919 -65.730401 -68.006919 93.942562 -668.48289 0 Loop time of 0.036761 on 1 procs for 11 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 = -668.479151562 -668.482892513 -668.482892513 Force two-norm initial, final = 0.851364 0.195492 Force max component initial, final = 0.809213 0.102742 Final line search alpha, max atom move = 2.01817e-07 2.0735e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025164 | 0.025164 | 0.025164 | 0.0 | 68.45 Neigh | 0.0076854 | 0.0076854 | 0.0076854 | 0.0 | 20.91 Comm | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 3.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002567 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10102 -668.57603 -668.57603 -227.71383 59.700549 -87.699957 -655.14209 -668.57603 0 10119 -668.58357 -668.58357 353.32375 234.81166 598.41576 226.74384 -668.58357 0 Loop time of 0.035886 on 1 procs for 17 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 = -668.576026182 -668.583571929 -668.583571929 Force two-norm initial, final = 0.789573 0.77005 Force max component initial, final = 0.716185 0.654091 Final line search alpha, max atom move = 1.42059e-08 9.29196e-09 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025767 | 0.025767 | 0.025767 | 0.0 | 71.80 Neigh | 0.0065529 | 0.0065529 | 0.0065529 | 0.0 | 18.26 Comm | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.00229 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10119 -668.67839 -668.67839 157.45962 414.27069 586.87865 -528.77048 -668.67839 0 10141 -668.68735 -668.68735 143.64656 139.06738 130.97787 160.89443 -668.68735 0 Loop time of 0.0459211 on 1 procs for 22 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.678385431 -668.687348744 -668.687348744 Force two-norm initial, final = 0.995089 0.318683 Force max component initial, final = 0.641331 0.17591 Final line search alpha, max atom move = 9.8669e-08 1.73569e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02976 | 0.02976 | 0.02976 | 0.0 | 64.81 Neigh | 0.011617 | 0.011617 | 0.011617 | 0.0 | 25.30 Comm | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.06 Other | | 0.002797 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 34 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10141 -668.77283 -668.77283 -91.699367 208.3651 114.37479 -597.83798 -668.77283 0 10171 -668.78239 -668.78239 85.478542 79.926406 80.054292 96.454928 -668.78239 0 Loop time of 0.0501709 on 1 procs for 30 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 = -668.772834445 -668.782390778 -668.782390778 Force two-norm initial, final = 0.799089 0.202366 Force max component initial, final = 0.653249 0.105425 Final line search alpha, max atom move = 2.74185e-07 2.89059e-08 Iterations, force evaluations = 30 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035329 | 0.035329 | 0.035329 | 0.0 | 70.42 Neigh | 0.0097566 | 0.0097566 | 0.0097566 | 0.0 | 19.45 Comm | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003292 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10171 -668.86083 -668.86083 -221.9458 -24.86774 58.957465 -699.92712 -668.86083 0 10181 -668.86463 -668.86463 89.071187 66.579352 61.279076 139.35513 -668.86463 0 Loop time of 0.0256181 on 1 procs for 10 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.860827822 -668.864626226 -668.864626226 Force two-norm initial, final = 0.827077 0.222191 Force max component initial, final = 0.764651 0.152281 Final line search alpha, max atom move = 1.4595e-07 2.22254e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019395 | 0.019395 | 0.019395 | 0.0 | 75.71 Neigh | 0.0036316 | 0.0036316 | 0.0036316 | 0.0 | 14.18 Comm | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.00171 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10181 -668.92923 -668.92923 -252.90094 -191.61197 49.238757 -616.3296 -668.92923 0 10191 -668.93474 -668.93474 303.39895 97.862658 280.14021 532.19397 -668.93474 0 Loop time of 0.0279698 on 1 procs for 10 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.929234634 -668.934739108 -668.934739108 Force two-norm initial, final = 0.76525 0.68454 Force max component initial, final = 0.67321 0.581462 Final line search alpha, max atom move = 1.61159e-08 9.37077e-09 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020873 | 0.020873 | 0.020873 | 0.0 | 74.63 Neigh | 0.004406 | 0.004406 | 0.004406 | 0.0 | 15.75 Comm | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001765 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10191 -668.98359 -668.98359 -16.774525 -232.3647 308.73068 -126.68956 -668.98359 0 10194 -668.98373 -668.98373 107.64506 159.44755 6.3117241 157.1759 -668.98373 0 Loop time of 0.0186729 on 1 procs for 3 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 = -668.983593717 -668.98373116 -668.98373116 Force two-norm initial, final = 0.508526 0.347652 Force max component initial, final = 0.33713 0.174145 Final line search alpha, max atom move = 5.47631e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016047 | 0.016047 | 0.016047 | 0.0 | 85.94 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 3.81 Comm | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001372 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10194 -669.00921 -669.00921 -128.39828 -163.28035 87.575976 -309.49046 -669.00921 0 10200 -669.01695 -669.01695 704.15098 1526.8429 -467.48978 1053.0998 -669.01695 0 10232 -669.03226 -669.03226 128.22401 424.36966 -138.71917 99.021541 -669.03226 0 Loop time of 0.0596819 on 1 procs for 38 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 = -669.00921061 -669.032260237 -669.032260237 Force two-norm initial, final = 0.515139 0.509284 Force max component initial, final = 0.337944 0.463316 Final line search alpha, max atom move = 4.22497e-08 1.9575e-08 Iterations, force evaluations = 38 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043608 | 0.043608 | 0.043608 | 0.0 | 73.07 Neigh | 0.0099592 | 0.0099592 | 0.0099592 | 0.0 | 16.69 Comm | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 3.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.004074 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10232 -669.03725 -669.03725 6.3999206 159.14925 9.8443653 -149.79385 -669.03725 0 10235 -669.03728 -669.03728 112.8046 118.25404 111.09754 109.06222 -669.03728 0 Loop time of 0.0207028 on 1 procs for 3 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.037254329 -669.037282098 -669.037282098 Force two-norm initial, final = 0.262042 0.238864 Force max component initial, final = 0.17373 0.129071 Final line search alpha, max atom move = 1.16988e-07 1.50998e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01703 | 0.01703 | 0.01703 | 0.0 | 82.26 Neigh | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 6.86 Comm | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001629 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10235 -669.01661 -669.01661 116.32049 -60.799233 282.68211 127.07859 -669.01661 0 10249 -669.01661 -669.01661 114.93082 -61.853432 280.96411 125.68178 -669.01661 0 Loop time of 0.041687 on 1 procs for 14 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.016607638 -669.016607804 -669.016607804 Force two-norm initial, final = 0.354448 0.352438 Force max component initial, final = 0.308568 0.306693 Final line search alpha, max atom move = 6.21908e-08 1.90735e-08 Iterations, force evaluations = 14 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036837 | 0.036837 | 0.036837 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.10 Other | | 0.003664 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10249 -668.97483 -668.97483 235.6098 -136.62104 445.72002 397.7304 -668.97483 0 10251 -668.97485 -668.97485 145.5692 -203.55769 342.82523 297.44006 -668.97485 0 Loop time of 0.0188301 on 1 procs for 2 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.974832793 -668.974850408 -668.974850408 Force two-norm initial, final = 0.680037 0.556655 Force max component initial, final = 0.486536 0.374224 Final line search alpha, max atom move = 2.54841e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015529 | 0.015529 | 0.015529 | 0.0 | 82.47 Neigh | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 7.26 Comm | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001369 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10251 -668.91799 -668.91799 365.24957 -169.75751 480.89153 784.61467 -668.91799 0 10254 -668.91818 -668.91818 154.49306 184.7297 172.84286 105.90661 -668.91818 0 Loop time of 0.0191231 on 1 procs for 3 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.917994619 -668.918182877 -668.918182877 Force two-norm initial, final = 1.05599 0.399817 Force max component initial, final = 0.856493 0.201745 Final line search alpha, max atom move = 4.35286e-08 8.78169e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015657 | 0.015657 | 0.015657 | 0.0 | 81.87 Neigh | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 7.45 Comm | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.13 Other | | 0.001444 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10254 -668.85389 -668.85389 437.79422 292.86979 284.0995 736.41338 -668.85389 0 10255 -668.85389 -668.85389 437.79422 292.86979 284.0995 736.41338 -668.85389 0 Loop time of 0.0162542 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 = -668.853887533 -668.853887533 -668.853887533 Force two-norm initial, final = 1.02174 1.02174 Force max component initial, final = 0.803942 0.803942 Final line search alpha, max atom move = 1.18625e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013827 | 0.013827 | 0.013827 | 0.0 | 85.06 Neigh | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 4.46 Comm | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.07 Other | | 0.00122 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10255 -668.78979 -668.78979 734.03718 395.49027 381.22754 1425.3937 -668.78979 0 10265 -668.80512 -668.80512 30.397021 -5.1559206 6.3215479 90.025435 -668.80512 0 Loop time of 0.0308492 on 1 procs for 10 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 = -668.789793716 -668.805122123 -668.805122123 Force two-norm initial, final = 1.78209 0.237623 Force max component initial, final = 1.5561 0.0982649 Final line search alpha, max atom move = 1.94103e-07 1.90735e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021335 | 0.021335 | 0.021335 | 0.0 | 69.16 Neigh | 0.0064986 | 0.0064986 | 0.0064986 | 0.0 | 21.07 Comm | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.001895 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10265 -668.75454 -668.75454 282.22427 45.334906 71.478246 729.85966 -668.75454 0 10266 -668.75454 -668.75454 282.22427 45.334906 71.478246 729.85966 -668.75454 0 Loop time of 0.0163739 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.754540755 -668.754540755 -668.754540755 Force two-norm initial, final = 0.850664 0.850664 Force max component initial, final = 0.797069 0.797069 Final line search alpha, max atom move = 1.19648e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013917 | 0.013917 | 0.013917 | 0.0 | 85.00 Neigh | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 4.35 Comm | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001256 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10266 -668.71236 -668.71236 492.60748 14.014607 138.21868 1325.5891 -668.71236 0 10284 -668.72582 -668.72582 61.489036 -28.309714 -26.885025 239.66185 -668.72582 0 Loop time of 0.040133 on 1 procs for 18 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.712363809 -668.72581699 -668.72581699 Force two-norm initial, final = 1.50388 0.296573 Force max component initial, final = 1.44766 0.26165 Final line search alpha, max atom move = 7.38133e-08 1.93133e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026993 | 0.026993 | 0.026993 | 0.0 | 67.26 Neigh | 0.0090718 | 0.0090718 | 0.0090718 | 0.0 | 22.60 Comm | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Other | | 0.002592 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10284 -668.69832 -668.69832 236.2283 -73.400027 28.373553 753.71138 -668.69832 0 10285 -668.69832 -668.69832 236.2283 -73.400027 28.373553 753.71138 -668.69832 0 Loop time of 0.0162301 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 = -668.698316005 -668.698316005 -668.698316005 Force two-norm initial, final = 0.853041 0.853041 Force max component initial, final = 0.823323 0.823323 Final line search alpha, max atom move = 1.15832e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013844 | 0.013844 | 0.013844 | 0.0 | 85.30 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 4.32 Comm | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001203 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10285 -668.68189 -668.68189 390.09659 -96.720907 68.032327 1198.9783 -668.68189 0 10286 -668.68189 -668.68189 390.09659 -96.720907 68.032327 1198.9783 -668.68189 0 Loop time of 0.018146 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 = -668.681885226 -668.681885226 -668.681885226 Force two-norm initial, final = 1.3426 1.3426 Force max component initial, final = 1.30971 1.30971 Final line search alpha, max atom move = 3.64077e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015077 | 0.015077 | 0.015077 | 0.0 | 83.09 Neigh | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 5.74 Comm | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001441 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10286 -668.67733 -668.67733 523.82367 -70.347077 83.252555 1558.5655 -668.67733 0 10300 -668.68494 -668.68494 512.27046 894.43955 221.62088 420.75096 -668.68494 0 10310 -668.6861 -668.6861 -64.72295 -59.578744 -91.212151 -43.377955 -668.6861 0 Loop time of 0.0475578 on 1 procs for 24 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 = -668.677329276 -668.686098184 -668.686098184 Force two-norm initial, final = 1.73362 0.16755 Force max component initial, final = 1.70251 0.0996924 Final line search alpha, max atom move = 3.43686e-07 3.42629e-08 Iterations, force evaluations = 24 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034891 | 0.034891 | 0.034891 | 0.0 | 73.37 Neigh | 0.0074496 | 0.0074496 | 0.0074496 | 0.0 | 15.66 Comm | 0.001651 | 0.001651 | 0.001651 | 0.0 | 3.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.10 Other | | 0.003505 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10310 -668.69483 -668.69483 35.977603 19.119355 -95.260905 184.07436 -668.69483 0 10311 -668.69483 -668.69483 35.977603 19.119355 -95.260905 184.07436 -668.69483 0 Loop time of 0.0165579 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 = -668.694833303 -668.694833303 -668.694833303 Force two-norm initial, final = 0.259436 0.259436 Force max component initial, final = 0.201139 0.201139 Final line search alpha, max atom move = 9.48273e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013704 | 0.013704 | 0.013704 | 0.0 | 82.76 Neigh | 0.001024 | 0.001024 | 0.001024 | 0.0 | 6.18 Comm | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001321 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10311 -668.7144 -668.7144 103.21844 122.41361 -111.28417 298.52589 -668.7144 0 10320 -668.71543 -668.71543 92.608921 134.39605 55.511866 87.918844 -668.71543 0 Loop time of 0.0232449 on 1 procs for 9 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.714403398 -668.715429187 -668.715429187 Force two-norm initial, final = 0.40159 0.213326 Force max component initial, final = 0.326201 0.146859 Final line search alpha, max atom move = 2.57494e-07 3.78152e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017222 | 0.017222 | 0.017222 | 0.0 | 74.09 Neigh | 0.0036151 | 0.0036151 | 0.0036151 | 0.0 | 15.55 Comm | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.07 Other | | 0.001588 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10320 -668.74537 -668.74537 105.31556 212.61072 37.83284 65.503136 -668.74537 0 10321 -668.74537 -668.74537 105.31556 212.61072 37.83284 65.503136 -668.74537 0 Loop time of 0.0147669 on 1 procs for 1 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.745367167 -668.745367167 -668.745367167 Force two-norm initial, final = 0.260255 0.260255 Force max component initial, final = 0.232322 0.232322 Final line search alpha, max atom move = 1.64199e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013058 | 0.013058 | 0.013058 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.10 Other | | 0.001254 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10321 -668.78364 -668.78364 43.674148 202.59227 27.312595 -98.882417 -668.78364 0 10326 -668.78373 -668.78373 118.56789 138.74803 125.56898 91.38667 -668.78373 0 Loop time of 0.0195429 on 1 procs for 5 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 = -668.783644245 -668.783733543 -668.783733543 Force two-norm initial, final = 0.273685 0.254178 Force max component initial, final = 0.221374 0.151593 Final line search alpha, max atom move = 1.2582e-07 1.90735e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016024 | 0.016024 | 0.016024 | 0.0 | 81.99 Neigh | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 7.36 Comm | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001437 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10326 -668.82789 -668.82789 -27.659641 7.9036983 114.58989 -205.47251 -668.82789 0 10335 -668.82974 -668.82974 36.371002 1.2411686 46.898944 60.972892 -668.82974 0 Loop time of 0.02404 on 1 procs for 9 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 = -668.827887995 -668.82973639 -668.82973639 Force two-norm initial, final = 0.336441 0.10847 Force max component initial, final = 0.224515 0.0666291 Final line search alpha, max atom move = 8.14666e-07 5.42805e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017975 | 0.017975 | 0.017975 | 0.0 | 74.77 Neigh | 0.0035849 | 0.0035849 | 0.0035849 | 0.0 | 14.91 Comm | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.00165 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10335 -668.87837 -668.87837 -166.1097 -187.80591 14.179694 -324.70288 -668.87837 0 10343 -668.87951 -668.87951 266.1561 346.52108 269.65035 182.29686 -668.87951 0 Loop time of 0.0222149 on 1 procs for 8 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.8783725 -668.879505813 -668.879505813 Force two-norm initial, final = 0.439 0.523317 Force max component initial, final = 0.354775 0.378603 Final line search alpha, max atom move = 2.51893e-08 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018378 | 0.018378 | 0.018378 | 0.0 | 82.73 Neigh | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 6.13 Comm | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.001779 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10343 -668.92688 -668.92688 66.348854 207.45362 201.97617 -210.38323 -668.92688 0 10350 -668.92742 -668.92742 55.41827 -7.2284915 -7.9489486 181.43225 -668.92742 0 Loop time of 0.026756 on 1 procs for 7 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.926875962 -668.927419909 -668.927419909 Force two-norm initial, final = 0.430147 0.248689 Force max component initial, final = 0.229827 0.198251 Final line search alpha, max atom move = 1.35971e-07 2.69565e-08 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019608 | 0.019608 | 0.019608 | 0.0 | 73.28 Neigh | 0.0042765 | 0.0042765 | 0.0042765 | 0.0 | 15.98 Comm | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.16 Other | | 0.00189 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10350 -668.96635 -668.96635 -102.01371 -43.090982 -113.90012 -149.05003 -668.96635 0 10358 -668.96949 -668.96949 230.15981 133.49744 311.97274 245.00924 -668.96949 0 Loop time of 0.0228491 on 1 procs for 8 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 = -668.966345835 -668.969485685 -668.969485685 Force two-norm initial, final = 0.332653 0.46863 Force max component initial, final = 0.162824 0.340796 Final line search alpha, max atom move = 5.59675e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01772 | 0.01772 | 0.01772 | 0.0 | 77.55 Neigh | 0.0026562 | 0.0026562 | 0.0026562 | 0.0 | 11.63 Comm | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.001704 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10358 -668.99567 -668.99567 134.01301 217.59686 177.10621 7.3359602 -668.99567 0 10359 -668.99567 -668.99567 134.01301 217.59686 177.10621 7.3359602 -668.99567 0 Loop time of 0.0136659 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 = -668.995665601 -668.995665601 -668.995665601 Force two-norm initial, final = 0.325889 0.325889 Force max component initial, final = 0.237666 0.237666 Final line search alpha, max atom move = 8.02534e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012117 | 0.012117 | 0.012117 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.12 Other | | 0.001161 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10359 -669.0015 -669.0015 117.15357 390.06731 52.155681 -90.762294 -669.0015 0 10363 -669.0016 -669.0016 83.807278 65.130711 81.792997 104.49813 -669.0016 0 Loop time of 0.0191181 on 1 procs for 4 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.001501293 -669.001603126 -669.001603126 Force two-norm initial, final = 0.457856 0.202384 Force max component initial, final = 0.426043 0.114154 Final line search alpha, max atom move = 1.88342e-07 2.15e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015666 | 0.015666 | 0.015666 | 0.0 | 81.94 Neigh | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 7.26 Comm | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.001458 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10363 -668.9841 -668.9841 155.04936 304.02513 -4.1033239 165.22627 -668.9841 0 10364 -668.9841 -668.9841 155.04936 304.02513 -4.1033239 165.22627 -668.9841 0 Loop time of 0.0138781 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 = -668.984098386 -668.984098386 -668.984098386 Force two-norm initial, final = 0.395435 0.395435 Force max component initial, final = 0.332068 0.332068 Final line search alpha, max atom move = 5.74385e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012351 | 0.012351 | 0.012351 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.001139 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10364 -668.94272 -668.94272 300.91529 560.88714 -41.284659 383.14338 -668.94272 0 10365 -668.94272 -668.94272 300.91529 560.88714 -41.284659 383.14338 -668.94272 0 Loop time of 0.0166018 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 = -668.942724581 -668.942724581 -668.942724581 Force two-norm initial, final = 0.76122 0.76122 Force max component initial, final = 0.612623 0.612623 Final line search alpha, max atom move = 1.55671e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014774 | 0.014774 | 0.014774 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001346 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10365 -668.87925 -668.87925 483.49333 761.77542 -41.144438 729.849 -668.87925 0 10369 -668.87944 -668.87944 318.16649 376.79305 239.01628 338.69014 -668.87944 0 Loop time of 0.0216589 on 1 procs for 4 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 = -668.8792469 -668.879441232 -668.879441232 Force two-norm initial, final = 1.19274 0.681622 Force max component initial, final = 0.832041 0.411494 Final line search alpha, max atom move = 1.72179e-08 7.08504e-09 Iterations, force evaluations = 4 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017298 | 0.017298 | 0.017298 | 0.0 | 79.87 Neigh | 0.0020957 | 0.0020957 | 0.0020957 | 0.0 | 9.68 Comm | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001568 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10369 -668.7965 -668.7965 494.46594 450.37105 253.55471 779.47205 -668.7965 0 10370 -668.7965 -668.7965 494.46594 450.37105 253.55471 779.47205 -668.7965 0 Loop time of 0.0162508 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 = -668.79650365 -668.79650365 -668.79650365 Force two-norm initial, final = 1.13602 1.13602 Force max component initial, final = 0.851423 0.851423 Final line search alpha, max atom move = 5.60048e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013787 | 0.013787 | 0.013787 | 0.0 | 84.84 Neigh | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 4.11 Comm | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.0013 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10370 -668.69609 -668.69609 639.72829 360.18544 266.11868 1292.8807 -668.69609 0 10384 -668.71454 -668.71454 370.78016 288.09369 271.12656 553.12021 -668.71454 0 Loop time of 0.0321231 on 1 procs for 14 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.696085897 -668.714542239 -668.714542239 Force two-norm initial, final = 1.66298 0.747176 Force max component initial, final = 1.41222 0.6041 Final line search alpha, max atom move = 1.96936e-08 1.18969e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021439 | 0.021439 | 0.021439 | 0.0 | 66.74 Neigh | 0.0073221 | 0.0073221 | 0.0073221 | 0.0 | 22.79 Comm | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.05 Other | | 0.002073 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10384 -668.61135 -668.61135 464.29525 67.915787 270.68893 1054.281 -668.61135 0 10400 -668.61535 -668.61535 198.55727 181.50452 191.27194 222.89535 -668.61535 0 10422 -668.61653 -668.61653 99.372946 147.69576 159.02027 -8.5972009 -668.61653 0 Loop time of 0.072324 on 1 procs for 38 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.611350017 -668.616527314 -668.616527314 Force two-norm initial, final = 1.21835 0.241788 Force max component initial, final = 1.15183 0.173784 Final line search alpha, max atom move = 1.57052e-07 2.72932e-08 Iterations, force evaluations = 38 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043694 | 0.043694 | 0.043694 | 0.0 | 60.41 Neigh | 0.021033 | 0.021033 | 0.021033 | 0.0 | 29.08 Comm | 0.0029426 | 0.0029426 | 0.0029426 | 0.0 | 4.07 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.07 Other | | 0.004586 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 56 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10422 -668.51004 -668.51004 205.0036 -79.045817 153.11553 540.94109 -668.51004 0 10423 -668.51004 -668.51004 205.0036 -79.045817 153.11553 540.94109 -668.51004 0 Loop time of 0.01739 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 = -668.510041824 -668.510041824 -668.510041824 Force two-norm initial, final = 0.655182 0.655182 Force max component initial, final = 0.591133 0.591133 Final line search alpha, max atom move = 1.6133e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014741 | 0.014741 | 0.014741 | 0.0 | 84.77 Neigh | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 3.86 Comm | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001463 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10423 -668.47304 -668.47304 318.32144 -71.116916 118.46489 907.61635 -668.47304 0 10424 -668.47304 -668.47304 318.32144 -71.116916 118.46489 907.61635 -668.47304 0 Loop time of 0.0157011 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 = -668.473036508 -668.473036508 -668.473036508 Force two-norm initial, final = 1.04984 1.04984 Force max component initial, final = 0.991831 0.991831 Final line search alpha, max atom move = 9.61529e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013305 | 0.013305 | 0.013305 | 0.0 | 84.74 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 4.45 Comm | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.13 Other | | 0.00122 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10424 -668.35662 -668.35662 521.88093 -184.39239 151.88172 1598.1535 -668.35662 0 10457 -668.37338 -668.37338 33.546297 -15.046871 -31.301519 146.98728 -668.37338 0 Loop time of 0.0572631 on 1 procs for 33 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.356624561 -668.373383496 -668.373383496 Force two-norm initial, final = 1.86282 0.186584 Force max component initial, final = 1.74644 0.160566 Final line search alpha, max atom move = 3.15845e-07 5.07138e-08 Iterations, force evaluations = 33 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035132 | 0.035132 | 0.035132 | 0.0 | 61.35 Neigh | 0.016357 | 0.016357 | 0.016357 | 0.0 | 28.56 Comm | 0.0022655 | 0.0022655 | 0.0022655 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.003464 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 46 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10457 -668.27639 -668.27639 356.7908 124.91255 42.033333 903.42651 -668.27639 0 10495 -668.28694 -668.28694 28.972172 -60.856107 67.105949 80.666676 -668.28694 0 Loop time of 0.0609689 on 1 procs for 38 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 = -668.276389071 -668.286943031 -668.286943031 Force two-norm initial, final = 1.05317 0.146228 Force max component initial, final = 0.987617 0.0881694 Final line search alpha, max atom move = 3.59823e-07 3.17253e-08 Iterations, force evaluations = 38 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039463 | 0.039463 | 0.039463 | 0.0 | 64.73 Neigh | 0.015332 | 0.015332 | 0.015332 | 0.0 | 25.15 Comm | 0.0023 | 0.0023 | 0.0023 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.12 Other | | 0.003798 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10495 -668.21396 -668.21396 413.8303 216.97548 172.65461 851.86082 -668.21396 0 10500 -668.21504 -668.21504 1166.0424 840.77569 785.14998 1872.2014 -668.21504 0 10505 -668.21656 -668.21656 -69.822999 -69.874843 -73.794641 -65.799514 -668.21656 0 Loop time of 0.031533 on 1 procs for 10 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.213959391 -668.21656007 -668.21656007 Force two-norm initial, final = 1.01285 0.184636 Force max component initial, final = 0.931553 0.0807254 Final line search alpha, max atom move = 3.27537e-07 2.64405e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02144 | 0.02144 | 0.02144 | 0.0 | 67.99 Neigh | 0.0068338 | 0.0068338 | 0.0068338 | 0.0 | 21.67 Comm | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 3.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.0021 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10505 -668.16344 -668.16344 283.83315 197.70839 36.338813 617.45225 -668.16344 0 10506 -668.16344 -668.16344 283.83315 197.70839 36.338813 617.45225 -668.16344 0 Loop time of 0.0159101 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 = -668.163440594 -668.163440594 -668.163440594 Force two-norm initial, final = 0.742952 0.742952 Force max component initial, final = 0.6754 0.6754 Final line search alpha, max atom move = 1.41201e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013529 | 0.013529 | 0.013529 | 0.0 | 85.03 Neigh | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 4.39 Comm | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001221 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10506 -668.12456 -668.12456 565.17957 397.24811 129.83163 1168.4589 -668.12456 0 10534 -668.13719 -668.13719 228.97827 270.51151 161.59365 254.82966 -668.13719 0 Loop time of 0.045083 on 1 procs for 28 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 = -668.124564394 -668.137193852 -668.137193852 Force two-norm initial, final = 1.40765 0.459497 Force max component initial, final = 1.27812 0.296022 Final line search alpha, max atom move = 5.01894e-08 1.48572e-08 Iterations, force evaluations = 28 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032417 | 0.032417 | 0.032417 | 0.0 | 71.90 Neigh | 0.0079029 | 0.0079029 | 0.0079029 | 0.0 | 17.53 Comm | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003119 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10534 -668.11764 -668.11764 403.70523 393.28069 214.43641 603.39859 -668.11764 0 10535 -668.11764 -668.11764 403.70523 393.28069 214.43641 603.39859 -668.11764 0 Loop time of 0.015763 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 = -668.117635884 -668.117635884 -668.117635884 Force two-norm initial, final = 0.845563 0.845563 Force max component initial, final = 0.660255 0.660255 Final line search alpha, max atom move = 1.4444e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01332 | 0.01332 | 0.01332 | 0.0 | 84.50 Neigh | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 4.34 Comm | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001297 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10535 -668.11085 -668.11085 477.91041 453.63724 226.63136 753.46262 -668.11085 0 10537 -668.11085 -668.11085 188.44521 164.68259 -40.243464 440.8965 -668.11085 0 Loop time of 0.0185442 on 1 procs for 2 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 = -668.110848194 -668.11085147 -668.11085147 Force two-norm initial, final = 1.02047 0.566888 Force max component initial, final = 0.82446 0.482465 Final line search alpha, max atom move = 1.97667e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015219 | 0.015219 | 0.015219 | 0.0 | 82.07 Neigh | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 7.40 Comm | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001386 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10537 -668.11703 -668.11703 161.21403 168.94506 -70.936834 385.63386 -668.11703 0 10538 -668.11703 -668.11703 161.21403 168.94506 -70.936834 385.63386 -668.11703 0 Loop time of 0.0153441 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.117029075 -668.117029075 -668.117029075 Force two-norm initial, final = 0.51316 0.51316 Force max component initial, final = 0.422015 0.422015 Final line search alpha, max atom move = 4.51962e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013007 | 0.013007 | 0.013007 | 0.0 | 84.77 Neigh | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 4.57 Comm | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.00119 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10538 -668.13581 -668.13581 27.031103 107.69447 -143.53388 116.93272 -668.13581 0 10553 -668.13791 -668.13791 85.471484 134.94368 35.226256 86.24452 -668.13791 0 Loop time of 0.0323541 on 1 procs for 15 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 = -668.135810714 -668.137914682 -668.137914682 Force two-norm initial, final = 0.273851 0.199255 Force max component initial, final = 0.157075 0.147675 Final line search alpha, max atom move = 2.07411e-07 3.06293e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023948 | 0.023948 | 0.023948 | 0.0 | 74.02 Neigh | 0.0049596 | 0.0049596 | 0.0049596 | 0.0 | 15.33 Comm | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002341 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10553 -668.16713 -668.16713 -153.32844 -7.9209153 -71.975934 -380.08849 -668.16713 0 10592 -668.16966 -668.16966 103.1031 105.85498 172.21477 31.239556 -668.16966 0 Loop time of 0.068249 on 1 procs for 39 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 = -668.16713141 -668.169659048 -668.169659048 Force two-norm initial, final = 0.448275 0.232426 Force max component initial, final = 0.415959 0.18845 Final line search alpha, max atom move = 2.12334e-07 4.00142e-08 Iterations, force evaluations = 39 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043045 | 0.043045 | 0.043045 | 0.0 | 63.07 Neigh | 0.018522 | 0.018522 | 0.018522 | 0.0 | 27.14 Comm | 0.0026271 | 0.0026271 | 0.0026271 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.003997 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10592 -668.21197 -668.21197 -231.77747 -119.63296 39.828475 -615.52794 -668.21197 0 10600 -668.21339 -668.21339 30.646321 61.709629 175.59267 -145.36334 -668.21339 0 10610 -668.21394 -668.21394 27.580869 159.76101 -68.116939 -8.901467 -668.21394 0 Loop time of 0.0363221 on 1 procs for 18 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 = -668.211969912 -668.213941327 -668.213941327 Force two-norm initial, final = 0.709981 0.204309 Force max component initial, final = 0.673524 0.174794 Final line search alpha, max atom move = 2.59873e-07 4.54242e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025124 | 0.025124 | 0.025124 | 0.0 | 69.17 Neigh | 0.0075221 | 0.0075221 | 0.0075221 | 0.0 | 20.71 Comm | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 3.64 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.002312 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10610 -668.27264 -668.27264 -368.94494 -113.7829 -203.52068 -789.53125 -668.27264 0 10618 -668.27517 -668.27517 234.29982 430.38193 254.04658 18.470946 -668.27517 0 Loop time of 0.0252371 on 1 procs for 8 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 = -668.27264229 -668.275165977 -668.275165977 Force two-norm initial, final = 0.924931 0.558762 Force max component initial, final = 0.863753 0.47072 Final line search alpha, max atom move = 2.2949e-08 1.08025e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018341 | 0.018341 | 0.018341 | 0.0 | 72.67 Neigh | 0.004317 | 0.004317 | 0.004317 | 0.0 | 17.11 Comm | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.00165 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10618 -668.35081 -668.35081 -158.23859 210.55118 140.06918 -825.33612 -668.35081 0 10627 -668.35608 -668.35608 57.41289 29.598335 -0.3376367 142.97797 -668.35608 0 Loop time of 0.0266609 on 1 procs for 9 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 = -668.350813339 -668.35607553 -668.35607553 Force two-norm initial, final = 0.980851 0.21695 Force max component initial, final = 0.902642 0.156429 Final line search alpha, max atom move = 1.74135e-07 2.72398e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018647 | 0.018647 | 0.018647 | 0.0 | 69.94 Neigh | 0.0053163 | 0.0053163 | 0.0053163 | 0.0 | 19.94 Comm | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.001729 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10627 -668.44687 -668.44687 -260.19659 -8.3906016 -78.979049 -693.22012 -668.44687 0 10640 -668.45328 -668.45328 425.07841 220.53828 504.34461 550.35233 -668.45328 0 Loop time of 0.035964 on 1 procs for 13 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.446874796 -668.453278298 -668.453278298 Force two-norm initial, final = 0.809968 0.868583 Force max component initial, final = 0.757987 0.601864 Final line search alpha, max atom move = 1.12142e-08 6.74944e-09 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025837 | 0.025837 | 0.025837 | 0.0 | 71.84 Neigh | 0.0062582 | 0.0062582 | 0.0062582 | 0.0 | 17.40 Comm | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002572 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10640 -668.5524 -668.5524 195.05709 374.92239 460.61832 -250.36944 -668.5524 0 10662 -668.56264 -668.56264 124.15951 298.38912 8.4989049 65.590512 -668.56264 0 Loop time of 0.0424731 on 1 procs for 22 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 = -668.552399199 -668.562639409 -668.562639409 Force two-norm initial, final = 0.745587 0.345758 Force max component initial, final = 0.503458 0.32608 Final line search alpha, max atom move = 5.21713e-08 1.7012e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029236 | 0.029236 | 0.029236 | 0.0 | 68.83 Neigh | 0.0090394 | 0.0090394 | 0.0090394 | 0.0 | 21.28 Comm | 0.001529 | 0.001529 | 0.001529 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.00263 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10662 -668.66322 -668.66322 -88.477677 494.96302 -16.947389 -743.44866 -668.66322 0 10665 -668.66364 -668.66364 200.8166 257.28857 179.52396 165.63727 -668.66364 0 Loop time of 0.023396 on 1 procs for 3 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 = -668.663218124 -668.663637267 -668.663637267 Force two-norm initial, final = 0.999894 0.444377 Force max component initial, final = 0.812472 0.281051 Final line search alpha, max atom move = 3.39324e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020035 | 0.020035 | 0.020035 | 0.0 | 85.63 Neigh | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 2.92 Comm | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.001976 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10665 -668.75136 -668.75136 -42.461688 334.10841 155.65716 -617.15064 -668.75136 0 10699 -668.76668 -668.76668 140.42299 175.9578 162.33094 82.980238 -668.76668 0 Loop time of 0.06444 on 1 procs for 34 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 = -668.75135876 -668.76667878 -668.76667878 Force two-norm initial, final = 0.900227 0.307335 Force max component initial, final = 0.674374 0.192176 Final line search alpha, max atom move = 6.46782e-08 1.24296e-08 Iterations, force evaluations = 34 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042765 | 0.042765 | 0.042765 | 0.0 | 66.36 Neigh | 0.014797 | 0.014797 | 0.014797 | 0.0 | 22.96 Comm | 0.0024555 | 0.0024555 | 0.0024555 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.08 Other | | 0.004369 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10699 -668.84958 -668.84958 -183.66215 68.435487 137.72151 -757.14344 -668.84958 0 10700 -668.8499 -668.8499 441.49007 542.2159 568.20432 214.05 -668.8499 0 10710 -668.85502 -668.85502 90.433483 131.1703 148.6449 -8.5147505 -668.85502 0 Loop time of 0.0363231 on 1 procs for 11 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 = -668.849584433 -668.855015412 -668.855015412 Force two-norm initial, final = 0.913111 0.266801 Force max component initial, final = 0.827155 0.162345 Final line search alpha, max atom move = 1.17487e-07 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023977 | 0.023977 | 0.023977 | 0.0 | 66.01 Neigh | 0.008692 | 0.008692 | 0.008692 | 0.0 | 23.93 Comm | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 3.63 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.002289 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10710 -668.92514 -668.92514 -280.07092 -149.15996 131.17139 -822.22419 -668.92514 0 10730 -668.93664 -668.93664 64.569218 108.07264 13.36223 72.27278 -668.93664 0 Loop time of 0.0400341 on 1 procs for 20 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.925135395 -668.936642023 -668.936642023 Force two-norm initial, final = 0.984489 0.243232 Force max component initial, final = 0.898104 0.11801 Final line search alpha, max atom move = 1.61626e-07 1.90735e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02943 | 0.02943 | 0.02943 | 0.0 | 73.51 Neigh | 0.0065198 | 0.0065198 | 0.0065198 | 0.0 | 16.29 Comm | 0.001322 | 0.001322 | 0.001322 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002727 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10730 -668.99362 -668.99362 -306.93108 -271.65853 28.14684 -677.28155 -668.99362 0 10738 -668.99853 -668.99853 -216.77098 -135.69627 -177.39802 -337.21866 -668.99853 0 Loop time of 0.0240781 on 1 procs for 8 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.993619433 -668.9985252 -668.9985252 Force two-norm initial, final = 0.872011 0.473435 Force max component initial, final = 0.739603 0.368302 Final line search alpha, max atom move = 8.08294e-08 2.97696e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01806 | 0.01806 | 0.01806 | 0.0 | 75.01 Neigh | 0.0036187 | 0.0036187 | 0.0036187 | 0.0 | 15.03 Comm | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.13 Other | | 0.001573 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10738 -669.03462 -669.03462 -517.2513 -529.41222 -112.57885 -909.76283 -669.03462 0 10767 -669.04885 -669.04885 153.85739 111.07628 264.49892 85.996969 -669.04885 0 Loop time of 0.046582 on 1 procs for 29 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 = -669.03461745 -669.048854646 -669.048854646 Force two-norm initial, final = 1.18737 0.356011 Force max component initial, final = 0.993402 0.288676 Final line search alpha, max atom move = 6.60722e-08 1.90735e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033297 | 0.033297 | 0.033297 | 0.0 | 71.48 Neigh | 0.0086219 | 0.0086219 | 0.0086219 | 0.0 | 18.51 Comm | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.003025 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10767 -669.0625 -669.0625 -25.363948 -220.26493 390.24705 -246.07396 -669.0625 0 10769 -669.06253 -669.06253 63.123151 -27.253244 233.98847 -17.365771 -669.06253 0 Loop time of 0.016345 on 1 procs for 2 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 = -669.062504055 -669.062526047 -669.062526047 Force two-norm initial, final = 0.586154 0.313791 Force max component initial, final = 0.425971 0.255357 Final line search alpha, max atom move = 7.46934e-08 1.90735e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014614 | 0.014614 | 0.014614 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001289 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10769 -669.05006 -669.05006 24.583337 -246.27818 384.43359 -64.405396 -669.05006 0 10778 -669.052 -669.052 22.421266 70.445785 46.10267 -49.284656 -669.052 0 Loop time of 0.0251858 on 1 procs for 9 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.050057589 -669.052001764 -669.052001764 Force two-norm initial, final = 0.52881 0.187268 Force max component initial, final = 0.419611 0.0769071 Final line search alpha, max atom move = 3.13138e-07 2.40825e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019749 | 0.019749 | 0.019749 | 0.0 | 78.41 Neigh | 0.0028496 | 0.0028496 | 0.0028496 | 0.0 | 11.31 Comm | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.001774 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10778 -669.01643 -669.01643 126.37093 -15.255455 205.81296 188.55528 -669.01643 0 10779 -669.01643 -669.01643 126.37093 -15.255455 205.81296 188.55528 -669.01643 0 Loop time of 0.014873 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 = -669.016429418 -669.016429418 -669.016429418 Force two-norm initial, final = 0.37807 0.37807 Force max component initial, final = 0.22464 0.22464 Final line search alpha, max atom move = 8.49071e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012626 | 0.012626 | 0.012626 | 0.0 | 84.89 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 4.67 Comm | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.00112 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10779 -668.96462 -668.96462 356.19939 42.974697 358.93698 666.6865 -668.96462 0 10780 -668.96462 -668.96462 356.19939 42.974697 358.93698 666.6865 -668.96462 0 Loop time of 0.016104 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 = -668.964622765 -668.964622765 -668.964622765 Force two-norm initial, final = 0.900914 0.900914 Force max component initial, final = 0.727671 0.727671 Final line search alpha, max atom move = 1.31058e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013726 | 0.013726 | 0.013726 | 0.0 | 85.23 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 4.37 Comm | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001213 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10780 -668.90449 -668.90449 667.22509 186.26049 508.43436 1306.9804 -668.90449 0 10800 -668.91573 -668.91573 430.34665 144.66675 192.10629 954.26691 -668.91573 0 10801 -668.91573 -668.91573 430.34665 144.66675 192.10629 954.26691 -668.91573 0 Loop time of 0.0531089 on 1 procs for 21 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 = -668.904485566 -668.915731123 -668.915731123 Force two-norm initial, final = 1.63104 1.0776 Force max component initial, final = 1.42654 1.04159 Final line search alpha, max atom move = 6.00424e-09 6.25398e-09 Iterations, force evaluations = 21 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035359 | 0.035359 | 0.035359 | 0.0 | 66.58 Neigh | 0.012424 | 0.012424 | 0.012424 | 0.0 | 23.39 Comm | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 3.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.00333 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10801 -668.86164 -668.86164 753.49159 302.6816 320.83564 1636.9575 -668.86164 0 10810 -668.8644 -668.8644 107.66777 -65.467378 1.852024 386.61865 -668.8644 0 Loop time of 0.030231 on 1 procs for 9 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.861640647 -668.864401811 -668.864401811 Force two-norm initial, final = 1.86306 0.456219 Force max component initial, final = 1.78697 0.421956 Final line search alpha, max atom move = 4.59556e-08 1.93912e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022632 | 0.022632 | 0.022632 | 0.0 | 74.86 Neigh | 0.0044408 | 0.0044408 | 0.0044408 | 0.0 | 14.69 Comm | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.13 Other | | 0.002154 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10810 -668.81877 -668.81877 393.28735 9.797593 122.25539 1047.8091 -668.81877 0 10813 -668.81895 -668.81895 266.1697 201.61579 224.40417 372.48915 -668.81895 0 Loop time of 0.0229311 on 1 procs for 3 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 = -668.818772842 -668.81895244 -668.81895244 Force two-norm initial, final = 1.1621 0.545278 Force max component initial, final = 1.14417 0.406608 Final line search alpha, max atom move = 2.73542e-08 1.11224e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018069 | 0.018069 | 0.018069 | 0.0 | 78.80 Neigh | 0.0022929 | 0.0022929 | 0.0022929 | 0.0 | 10.00 Comm | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.07 Other | | 0.001823 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10813 -668.78067 -668.78067 511.491 194.03428 343.20948 997.22923 -668.78067 0 10823 -668.78532 -668.78532 -162.73842 -183.74414 -170.91351 -133.55761 -668.78532 0 Loop time of 0.0302391 on 1 procs for 10 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 = -668.780670468 -668.785319985 -668.785319985 Force two-norm initial, final = 1.19502 0.349042 Force max component initial, final = 1.08899 0.200729 Final line search alpha, max atom move = 1.29408e-07 2.5976e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020259 | 0.020259 | 0.020259 | 0.0 | 67.00 Neigh | 0.0069923 | 0.0069923 | 0.0069923 | 0.0 | 23.12 Comm | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.001892 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10823 -668.7601 -668.7601 42.342788 -208.76217 -74.900225 410.69076 -668.7601 0 10824 -668.7601 -668.7601 42.342788 -208.76217 -74.900225 410.69076 -668.7601 0 Loop time of 0.015944 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 = -668.760103312 -668.760103312 -668.760103312 Force two-norm initial, final = 0.529877 0.529877 Force max component initial, final = 0.448631 0.448631 Final line search alpha, max atom move = 4.25149e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013569 | 0.013569 | 0.013569 | 0.0 | 85.10 Neigh | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 4.34 Comm | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.001223 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10824 -668.74508 -668.74508 217.33854 -217.68719 -10.312505 880.01533 -668.74508 0 10828 -668.7452 -668.7452 110.02549 49.359515 87.399111 193.31785 -668.7452 0 Loop time of 0.0210099 on 1 procs for 4 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.745076369 -668.745203589 -668.745203589 Force two-norm initial, final = 1.0049 0.29239 Force max component initial, final = 0.961313 0.211101 Final line search alpha, max atom move = 9.03522e-08 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01668 | 0.01668 | 0.01668 | 0.0 | 79.39 Neigh | 0.002085 | 0.002085 | 0.002085 | 0.0 | 9.92 Comm | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001495 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10828 -668.74149 -668.74149 250.4596 81.016486 105.70806 564.65424 -668.74149 0 10829 -668.74149 -668.74149 250.4596 81.016486 105.70806 564.65424 -668.74149 0 Loop time of 0.015857 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 = -668.741491962 -668.741491962 -668.741491962 Force two-norm initial, final = 0.6646 0.6646 Force max component initial, final = 0.616846 0.616846 Final line search alpha, max atom move = 1.54605e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013509 | 0.013509 | 0.013509 | 0.0 | 85.19 Neigh | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 4.27 Comm | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001195 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10829 -668.74916 -668.74916 350.94324 153.37646 78.27904 821.17423 -668.74916 0 10832 -668.74921 -668.74921 213.21021 224.11264 213.89427 201.62373 -668.74921 0 Loop time of 0.0194192 on 1 procs for 3 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.749156112 -668.749208725 -668.749208725 Force two-norm initial, final = 0.942287 0.458868 Force max component initial, final = 0.897077 0.24487 Final line search alpha, max atom move = 4.16968e-08 1.02103e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015279 | 0.015279 | 0.015279 | 0.0 | 78.68 Neigh | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 10.52 Comm | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001438 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10832 -668.7679 -668.7679 264.55931 312.74606 152.09238 328.8395 -668.7679 0 10833 -668.7679 -668.7679 264.55931 312.74606 152.09238 328.8395 -668.7679 0 Loop time of 0.01559 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 = -668.767899703 -668.767899703 -668.767899703 Force two-norm initial, final = 0.568864 0.568864 Force max component initial, final = 0.359255 0.359255 Final line search alpha, max atom move = 2.65459e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013213 | 0.013213 | 0.013213 | 0.0 | 84.75 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 4.60 Comm | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001171 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10833 -668.79635 -668.79635 252.88301 368.79627 72.276439 317.57634 -668.79635 0 10834 -668.79635 -668.79635 252.88301 368.79627 72.276439 317.57634 -668.79635 0 Loop time of 0.019263 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.796354301 -668.796354301 -668.796354301 Force two-norm initial, final = 0.583733 0.583733 Force max component initial, final = 0.402907 0.402907 Final line search alpha, max atom move = 2.36698e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016347 | 0.016347 | 0.016347 | 0.0 | 84.86 Neigh | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 3.72 Comm | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001616 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10834 -668.83278 -668.83278 162.94455 333.084 -7.5454104 163.29507 -668.83278 0 10835 -668.83278 -668.83278 162.94455 333.084 -7.5454104 163.29507 -668.83278 0 Loop time of 0.014581 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 = -668.832776193 -668.832776193 -668.832776193 Force two-norm initial, final = 0.477123 0.477123 Force max component initial, final = 0.363892 0.363892 Final line search alpha, max atom move = 5.24152e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013021 | 0.013021 | 0.013021 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001128 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10835 -668.87456 -668.87456 -8.100881 176.75703 -80.456621 -120.60305 -668.87456 0 10851 -668.88022 -668.88022 123.38006 116.78719 105.31807 148.03492 -668.88022 0 Loop time of 0.036485 on 1 procs for 16 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 = -668.8745613 -668.880224931 -668.880224931 Force two-norm initial, final = 0.40553 0.276541 Force max component initial, final = 0.193106 0.161736 Final line search alpha, max atom move = 1.53097e-07 2.47613e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025755 | 0.025755 | 0.025755 | 0.0 | 70.59 Neigh | 0.0068493 | 0.0068493 | 0.0068493 | 0.0 | 18.77 Comm | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.11 Other | | 0.002523 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10851 -668.92429 -668.92429 -93.612567 -102.63909 34.810442 -213.00905 -668.92429 0 10868 -668.9266 -668.9266 92.958703 120.68416 -8.935055 167.127 -668.9266 0 Loop time of 0.0359371 on 1 procs for 17 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 = -668.924289069 -668.926601634 -668.926601634 Force two-norm initial, final = 0.357412 0.232912 Force max component initial, final = 0.232699 0.182586 Final line search alpha, max atom move = 2.08926e-07 3.8147e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024939 | 0.024939 | 0.024939 | 0.0 | 69.40 Neigh | 0.0072505 | 0.0072505 | 0.0072505 | 0.0 | 20.18 Comm | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002408 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10868 -668.96898 -668.96898 -106.20083 -34.508582 -96.175632 -187.91827 -668.96898 0 10884 -668.96984 -668.96984 188.21211 155.16794 161.40296 248.06544 -668.96984 0 Loop time of 0.033596 on 1 procs for 16 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 = -668.968980221 -668.969837133 -668.969837133 Force two-norm initial, final = 0.276661 0.366155 Force max component initial, final = 0.205269 0.270971 Final line search alpha, max atom move = 4.48861e-08 1.21628e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024575 | 0.024575 | 0.024575 | 0.0 | 73.15 Neigh | 0.0054915 | 0.0054915 | 0.0054915 | 0.0 | 16.35 Comm | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002339 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10884 -669.00319 -669.00319 57.130397 142.68229 53.847768 -25.138864 -669.00319 0 10885 -669.00319 -669.00319 57.130397 142.68229 53.847768 -25.138864 -669.00319 0 Loop time of 0.0135729 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 = -669.003194147 -669.003194147 -669.003194147 Force two-norm initial, final = 0.200461 0.200461 Force max component initial, final = 0.155837 0.155837 Final line search alpha, max atom move = 2.44787e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012085 | 0.012085 | 0.012085 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.08 Other | | 0.001104 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10885 -669.01999 -669.01999 16.740221 275.84392 -58.12799 -167.49527 -669.01999 0 10888 -669.02011 -669.02011 51.267117 -14.362162 55.756042 112.40747 -669.02011 0 Loop time of 0.020823 on 1 procs for 3 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 = -669.019989678 -669.020111434 -669.020111434 Force two-norm initial, final = 0.387728 0.201655 Force max component initial, final = 0.301276 0.12279 Final line search alpha, max atom move = 1.9465e-07 2.39011e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017069 | 0.017069 | 0.017069 | 0.0 | 81.97 Neigh | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 6.29 Comm | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001759 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10888 -669.0156 -669.0156 108.74585 238.67016 -38.22788 125.79527 -669.0156 0 10889 -669.0156 -669.0156 108.74585 238.67016 -38.22788 125.79527 -669.0156 0 Loop time of 0.015074 on 1 procs for 1 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.015599303 -669.015599303 -669.015599303 Force two-norm initial, final = 0.323269 0.323269 Force max component initial, final = 0.260671 0.260671 Final line search alpha, max atom move = 7.31707e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013356 | 0.013356 | 0.013356 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001253 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10889 -668.98714 -668.98714 255.42519 558.27975 -93.87421 301.87003 -668.98714 0 10890 -668.98714 -668.98714 255.42519 558.27975 -93.87421 301.87003 -668.98714 0 Loop time of 0.014895 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 = -668.987138606 -668.987138606 -668.987138606 Force two-norm initial, final = 0.70241 0.70241 Force max component initial, final = 0.609743 0.609743 Final line search alpha, max atom move = 1.56406e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01326 | 0.01326 | 0.01326 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001223 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10890 -668.93494 -668.93494 458.63915 866.0939 -111.30531 621.12887 -668.93494 0 10900 -668.93563 -668.93563 24.319308 104.1178 -67.092255 35.932381 -668.93563 0 Loop time of 0.0244079 on 1 procs for 10 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 = -668.934935753 -668.935625985 -668.935625985 Force two-norm initial, final = 1.17642 0.146106 Force max component initial, final = 0.945931 0.113701 Final line search alpha, max atom move = 3.65288e-07 4.15335e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0198 | 0.0198 | 0.0198 | 0.0 | 81.12 Neigh | 0.0021021 | 0.0021021 | 0.0021021 | 0.0 | 8.61 Comm | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001746 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10900 -668.86364 -668.86364 239.65269 319.51527 -59.421485 458.86428 -668.86364 0 10901 -668.86364 -668.86364 239.65269 319.51527 -59.421485 458.86428 -668.86364 0 Loop time of 0.016237 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 = -668.863637236 -668.863637236 -668.863637236 Force two-norm initial, final = 0.640694 0.640694 Force max component initial, final = 0.501248 0.501248 Final line search alpha, max atom move = 1.9026e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013833 | 0.013833 | 0.013833 | 0.0 | 85.19 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 4.40 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001206 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10901 -668.77253 -668.77253 428.99461 376.57536 -47.666588 958.07506 -668.77253 0 10916 -668.77972 -668.77972 -71.410919 -36.878229 -138.19584 -39.158692 -668.77972 0 Loop time of 0.0327859 on 1 procs for 15 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 = -668.77253072 -668.779717343 -668.779717343 Force two-norm initial, final = 1.19682 0.177884 Force max component initial, final = 1.04657 0.151022 Final line search alpha, max atom move = 4.85344e-07 7.32976e-08 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024444 | 0.024444 | 0.024444 | 0.0 | 74.56 Neigh | 0.0047977 | 0.0047977 | 0.0047977 | 0.0 | 14.63 Comm | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002416 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10916 -668.67938 -668.67938 62.19875 -157.5677 -132.71728 476.88122 -668.67938 0 10936 -668.68394 -668.68394 158.09735 181.26428 139.58474 153.44303 -668.68394 0 Loop time of 0.0339379 on 1 procs for 20 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 = -668.679376067 -668.683936998 -668.683936998 Force two-norm initial, final = 0.623 0.311895 Force max component initial, final = 0.521065 0.198104 Final line search alpha, max atom move = 8.30487e-08 1.64523e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025683 | 0.025683 | 0.025683 | 0.0 | 75.68 Neigh | 0.0046694 | 0.0046694 | 0.0046694 | 0.0 | 13.76 Comm | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002421 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10936 -668.57617 -668.57617 255.70284 -65.862097 142.07596 690.89466 -668.57617 0 10937 -668.57617 -668.57617 255.70284 -65.862097 142.07596 690.89466 -668.57617 0 Loop time of 0.0157011 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 = -668.576165163 -668.576165163 -668.576165163 Force two-norm initial, final = 0.803734 0.803734 Force max component initial, final = 0.754944 0.754944 Final line search alpha, max atom move = 1.26324e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013325 | 0.013325 | 0.013325 | 0.0 | 84.87 Neigh | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 4.27 Comm | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001239 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10937 -668.45865 -668.45865 377.11092 -320.438 153.67191 1298.0989 -668.45865 0 10947 -668.46742 -668.46742 -110.96355 -163.56929 -91.120714 -78.200657 -668.46742 0 Loop time of 0.0277729 on 1 procs for 10 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 = -668.458651306 -668.467415938 -668.467415938 Force two-norm initial, final = 1.54532 0.29509 Force max component initial, final = 1.41844 0.17885 Final line search alpha, max atom move = 1.05953e-07 1.89498e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018913 | 0.018913 | 0.018913 | 0.0 | 68.10 Neigh | 0.0059609 | 0.0059609 | 0.0059609 | 0.0 | 21.46 Comm | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.11 Other | | 0.0018 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10947 -668.43566 -668.43566 15.556265 -153.72925 -62.066738 262.46478 -668.43566 0 10969 -668.44061 -668.44061 60.294241 18.107674 -27.554859 190.32991 -668.44061 0 Loop time of 0.0404191 on 1 procs for 22 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 = -668.435658064 -668.44061072 -668.44061072 Force two-norm initial, final = 0.390478 0.230907 Force max component initial, final = 0.286883 0.208021 Final line search alpha, max atom move = 1.83381e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027415 | 0.027415 | 0.027415 | 0.0 | 67.83 Neigh | 0.008949 | 0.008949 | 0.008949 | 0.0 | 22.14 Comm | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.002559 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10969 -668.32952 -668.32952 295.25987 -60.616411 42.97742 903.4186 -668.32952 0 11000 -668.33673 -668.33673 -82.050931 -123.78295 -120.52481 -1.8450355 -668.33673 0 11007 -668.33832 -668.33832 130.46041 114.662 114.33286 162.38638 -668.33832 0 Loop time of 0.0597219 on 1 procs for 38 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 = -668.329521951 -668.338318137 -668.338318137 Force two-norm initial, final = 1.04806 0.286852 Force max component initial, final = 0.987511 0.17746 Final line search alpha, max atom move = 1.01403e-07 1.79951e-08 Iterations, force evaluations = 38 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037416 | 0.037416 | 0.037416 | 0.0 | 62.65 Neigh | 0.016229 | 0.016229 | 0.016229 | 0.0 | 27.17 Comm | 0.002327 | 0.002327 | 0.002327 | 0.0 | 3.90 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.07 Other | | 0.003692 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 46 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11007 -668.2461 -668.2461 486.12013 284.8048 221.69675 951.85883 -668.2461 0 11017 -668.24916 -668.24916 107.42305 58.943258 29.431217 233.89468 -668.24916 0 Loop time of 0.0368791 on 1 procs for 10 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 = -668.24609869 -668.24916088 -668.24916088 Force two-norm initial, final = 1.14365 0.299934 Force max component initial, final = 1.04071 0.25571 Final line search alpha, max atom move = 7.45903e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026049 | 0.026049 | 0.026049 | 0.0 | 70.63 Neigh | 0.006763 | 0.006763 | 0.006763 | 0.0 | 18.34 Comm | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.11 Other | | 0.002759 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11017 -668.17697 -668.17697 511.08897 352.02368 156.61979 1024.6234 -668.17697 0 11018 -668.17697 -668.17697 511.08897 352.02368 156.61979 1024.6234 -668.17697 0 Loop time of 0.0241661 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 = -668.176968488 -668.176968488 -668.176968488 Force two-norm initial, final = 1.22534 1.22534 Force max component initial, final = 1.12053 1.12053 Final line search alpha, max atom move = 4.25545e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020132 | 0.020132 | 0.020132 | 0.0 | 83.31 Neigh | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 4.46 Comm | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.12 Other | | 0.002214 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11018 -668.12008 -668.12008 893.82796 646.01772 285.776 1749.6901 -668.12008 0 11047 -668.13874 -668.13874 151.04399 142.57066 157.22399 153.33733 -668.13874 0 Loop time of 0.056252 on 1 procs for 29 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 = -668.120078279 -668.138740902 -668.138740902 Force two-norm initial, final = 2.11945 0.317474 Force max component initial, final = 1.91347 0.172083 Final line search alpha, max atom move = 1.14365e-07 1.96803e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034967 | 0.034967 | 0.034967 | 0.0 | 62.16 Neigh | 0.015574 | 0.015574 | 0.015574 | 0.0 | 27.69 Comm | 0.0021269 | 0.0021269 | 0.0021269 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.10 Other | | 0.003526 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11047 -668.10686 -668.10686 445.93497 369.41892 255.46621 712.91979 -668.10686 0 11092 -668.12289 -668.12289 79.66678 90.511605 17.352707 131.13603 -668.12289 0 Loop time of 0.063678 on 1 procs for 45 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 = -668.106864629 -668.122890309 -668.122890309 Force two-norm initial, final = 0.959186 0.2214 Force max component initial, final = 0.78007 0.143487 Final line search alpha, max atom move = 1.41908e-07 2.0362e-08 Iterations, force evaluations = 45 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043355 | 0.043355 | 0.043355 | 0.0 | 68.08 Neigh | 0.013741 | 0.013741 | 0.013741 | 0.0 | 21.58 Comm | 0.0022957 | 0.0022957 | 0.0022957 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.09 Other | | 0.004232 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 39 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11092 -668.10933 -668.10933 256.30565 231.91112 67.895526 469.1103 -668.10933 0 11100 -668.10934 -668.10934 141.50542 118.3836 -33.050248 339.18291 -668.10934 0 11102 -668.10934 -668.10934 139.70562 116.63031 -34.482129 336.96868 -668.10934 0 Loop time of 0.041682 on 1 procs for 10 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 = -668.109325802 -668.109340906 -668.109340906 Force two-norm initial, final = 0.593694 0.41552 Force max component initial, final = 0.513504 0.368863 Final line search alpha, max atom move = 5.17088e-08 1.90735e-08 Iterations, force evaluations = 10 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02943 | 0.02943 | 0.02943 | 0.0 | 70.61 Neigh | 0.0077481 | 0.0077481 | 0.0077481 | 0.0 | 18.59 Comm | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 3.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.11 Other | | 0.002948 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11102 -668.10518 -668.10518 207.3073 181.7239 -25.082825 465.28083 -668.10518 0 11103 -668.10518 -668.10518 207.3073 181.7239 -25.082825 465.28083 -668.10518 0 Loop time of 0.0191379 on 1 procs for 1 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.105177137 -668.105177137 -668.105177137 Force two-norm initial, final = 0.56879 0.56879 Force max component initial, final = 0.509334 0.509334 Final line search alpha, max atom move = 3.74479e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015903 | 0.015903 | 0.015903 | 0.0 | 83.10 Neigh | 0.001076 | 0.001076 | 0.001076 | 0.0 | 5.62 Comm | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001592 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11103 -668.11024 -668.11024 159.89092 168.43105 -59.355033 370.59674 -668.11024 0 11104 -668.11024 -668.11024 159.89092 168.43105 -59.355033 370.59674 -668.11024 0 Loop time of 0.0194762 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 = -668.110236575 -668.110236575 -668.110236575 Force two-norm initial, final = 0.471674 0.471674 Force max component initial, final = 0.405685 0.405685 Final line search alpha, max atom move = 4.70155e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016547 | 0.016547 | 0.016547 | 0.0 | 84.96 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 3.48 Comm | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001674 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11104 -668.1243 -668.1243 -0.4854911 74.082093 -135.26276 59.72419 -668.1243 0 11105 -668.1243 -668.1243 -0.4854911 74.082093 -135.26276 59.72419 -668.1243 0 Loop time of 0.0183861 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 = -668.124301139 -668.124301139 -668.124301139 Force two-norm initial, final = 0.224348 0.224348 Force max component initial, final = 0.148069 0.148069 Final line search alpha, max atom move = 1.28814e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016301 | 0.016301 | 0.016301 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001574 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11105 -668.14751 -668.14751 -265.16204 -101.55446 -247.99964 -445.93203 -668.14751 0 11114 -668.14926 -668.14926 77.965704 74.109151 72.73452 87.05344 -668.14926 0 Loop time of 0.0298049 on 1 procs for 9 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.147505708 -668.149264749 -668.149264749 Force two-norm initial, final = 0.610877 0.169112 Force max component initial, final = 0.488153 0.0952963 Final line search alpha, max atom move = 2.93675e-07 2.79861e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022388 | 0.022388 | 0.022388 | 0.0 | 75.11 Neigh | 0.00402 | 0.00402 | 0.00402 | 0.0 | 13.49 Comm | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002358 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11114 -668.1849 -668.1849 -277.24561 -176.15952 -68.744118 -586.8332 -668.1849 0 11123 -668.18806 -668.18806 16.030381 -26.671908 5.2669299 69.496121 -668.18806 0 Loop time of 0.0273399 on 1 procs for 9 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.184895238 -668.188056434 -668.188056434 Force two-norm initial, final = 0.713601 0.143529 Force max component initial, final = 0.642279 0.0760711 Final line search alpha, max atom move = 2.92509e-07 2.22515e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019875 | 0.019875 | 0.019875 | 0.0 | 72.69 Neigh | 0.004725 | 0.004725 | 0.004725 | 0.0 | 17.28 Comm | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.001776 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11123 -668.24076 -668.24076 -402.57177 -319.86527 -150.01295 -737.8371 -668.24076 0 11145 -668.2486 -668.2486 -20.274643 -58.879799 -138.40387 136.45974 -668.2486 0 Loop time of 0.0569122 on 1 procs for 22 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 = -668.24075959 -668.248597411 -668.248597411 Force two-norm initial, final = 0.932675 0.244596 Force max component initial, final = 0.807375 0.151371 Final line search alpha, max atom move = 1.26005e-07 1.90735e-08 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034629 | 0.034629 | 0.034629 | 0.0 | 60.85 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 28.65 Comm | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 4.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.003617 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 36 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11145 -668.32269 -668.32269 -433.01583 -282.09691 -278.062 -738.88859 -668.32269 0 11160 -668.32919 -668.32919 144.40447 108.21333 56.154807 268.84527 -668.32919 0 Loop time of 0.039659 on 1 procs for 15 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 = -668.322691923 -668.32918892 -668.32918892 Force two-norm initial, final = 0.956728 0.348661 Force max component initial, final = 0.808255 0.294118 Final line search alpha, max atom move = 4.80343e-08 1.41278e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026245 | 0.026245 | 0.026245 | 0.0 | 66.18 Neigh | 0.009352 | 0.009352 | 0.009352 | 0.0 | 23.58 Comm | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.002562 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11160 -668.41849 -668.41849 -189.96657 73.396702 -54.548761 -588.74766 -668.41849 0 11180 -668.42898 -668.42898 422.53354 386.5831 223.65461 657.36291 -668.42898 0 Loop time of 0.0425789 on 1 procs for 20 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 = -668.418490741 -668.428978198 -668.428978198 Force two-norm initial, final = 0.748265 0.878769 Force max component initial, final = 0.643791 0.718976 Final line search alpha, max atom move = 1.05259e-08 7.56786e-09 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030661 | 0.030661 | 0.030661 | 0.0 | 72.01 Neigh | 0.0074358 | 0.0074358 | 0.0074358 | 0.0 | 17.46 Comm | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.002964 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11180 -668.53074 -668.53074 174.90482 557.62009 147.78344 -180.68906 -668.53074 0 11200 -668.53648 -668.53648 127.22877 338.18581 -456.44738 499.94788 -668.53648 0 11217 -668.5389 -668.5389 145.28306 192.27437 57.681916 185.8929 -668.5389 0 Loop time of 0.0639091 on 1 procs for 37 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.530742467 -668.538896312 -668.538896312 Force two-norm initial, final = 0.716628 0.308447 Force max component initial, final = 0.609495 0.21008 Final line search alpha, max atom move = 9.07917e-08 1.90735e-08 Iterations, force evaluations = 37 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044587 | 0.044587 | 0.044587 | 0.0 | 69.77 Neigh | 0.012462 | 0.012462 | 0.012462 | 0.0 | 19.50 Comm | 0.0022891 | 0.0022891 | 0.0022891 | 0.0 | 3.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.07 Other | | 0.004502 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11217 -668.64082 -668.64082 -84.324474 394.72231 3.0161917 -650.71193 -668.64082 0 11227 -668.64491 -668.64491 85.743947 119.88452 -9.5399325 146.88725 -668.64491 0 Loop time of 0.0276361 on 1 procs for 10 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.640815889 -668.6449092 -668.6449092 Force two-norm initial, final = 0.874875 0.259046 Force max component initial, final = 0.71116 0.160587 Final line search alpha, max atom move = 1.22141e-07 1.96143e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020342 | 0.020342 | 0.020342 | 0.0 | 73.61 Neigh | 0.0044954 | 0.0044954 | 0.0044954 | 0.0 | 16.27 Comm | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.07 Other | | 0.001864 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11227 -668.74083 -668.74083 -186.00759 204.75154 -52.793077 -709.98124 -668.74083 0 11248 -668.75093 -668.75093 143.83475 124.99696 89.752208 216.75507 -668.75093 0 Loop time of 0.04088 on 1 procs for 21 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.740829235 -668.75092648 -668.75092648 Force two-norm initial, final = 0.852674 0.319382 Force max component initial, final = 0.775819 0.236933 Final line search alpha, max atom move = 8.05017e-08 1.90735e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028254 | 0.028254 | 0.028254 | 0.0 | 69.11 Neigh | 0.0085289 | 0.0085289 | 0.0085289 | 0.0 | 20.86 Comm | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002568 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11248 -668.84168 -668.84168 -209.95148 16.800718 50.60207 -697.25722 -668.84168 0 11278 -668.84969 -668.84969 125.27745 97.341986 116.9295 161.56085 -668.84969 0 Loop time of 0.0686908 on 1 procs for 30 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.841678907 -668.849691431 -668.849691431 Force two-norm initial, final = 0.804422 0.298699 Force max component initial, final = 0.761705 0.176543 Final line search alpha, max atom move = 1.08039e-07 1.90735e-08 Iterations, force evaluations = 30 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045841 | 0.045841 | 0.045841 | 0.0 | 66.73 Neigh | 0.015535 | 0.015535 | 0.015535 | 0.0 | 22.62 Comm | 0.0024619 | 0.0024619 | 0.0024619 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.08 Other | | 0.004796 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11278 -668.93053 -668.93053 -289.36382 -199.71462 84.527556 -752.9044 -668.93053 0 11300 -668.94066 -668.94066 409.58036 814.98519 924.69515 -510.93925 -668.94066 0 11307 -668.94371 -668.94371 145.25772 124.83171 191.45974 119.48172 -668.94371 0 Loop time of 0.056185 on 1 procs for 29 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 = -668.930531575 -668.943708466 -668.943708466 Force two-norm initial, final = 0.891008 0.322234 Force max component initial, final = 0.822308 0.209008 Final line search alpha, max atom move = 7.23039e-08 1.51121e-08 Iterations, force evaluations = 29 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038725 | 0.038725 | 0.038725 | 0.0 | 68.92 Neigh | 0.011621 | 0.011621 | 0.011621 | 0.0 | 20.68 Comm | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 3.46 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.11 Other | | 0.003808 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11307 -669.01472 -669.01472 -282.42686 -288.16983 193.55221 -752.66296 -669.01472 0 11323 -669.01894 -669.01894 289.53492 254.61079 249.30142 364.69256 -669.01894 0 Loop time of 0.0352101 on 1 procs for 16 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.014720246 -669.018937528 -669.018937528 Force two-norm initial, final = 0.947542 0.569729 Force max component initial, final = 0.821777 0.398273 Final line search alpha, max atom move = 2.39452e-08 9.53674e-09 Iterations, force evaluations = 16 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026524 | 0.026524 | 0.026524 | 0.0 | 75.33 Neigh | 0.0050778 | 0.0050778 | 0.0050778 | 0.0 | 14.42 Comm | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002428 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11323 -669.06812 -669.06812 -72.610425 -197.03332 295.47348 -316.27143 -669.06812 0 11325 -669.06833 -669.06833 290.30527 256.06899 350.05823 264.78858 -669.06833 0 Loop time of 0.0163739 on 1 procs for 2 steps with 116 atoms 122.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.068116 -669.068334134 -669.068334134 Force two-norm initial, final = 0.568683 0.60093 Force max component initial, final = 0.345227 0.381987 Final line search alpha, max atom move = 2.63032e-08 1.00475e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013955 | 0.013955 | 0.013955 | 0.0 | 85.23 Neigh | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 4.30 Comm | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001226 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11325 -669.08986 -669.08986 47.830605 -143.75678 436.64721 -149.39862 -669.08986 0 11345 -669.09748 -669.09748 125.58962 96.30874 106.6676 173.79253 -669.09748 0 Loop time of 0.0485351 on 1 procs for 20 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.089864679 -669.097480798 -669.097480798 Force two-norm initial, final = 0.612061 0.292449 Force max component initial, final = 0.47656 0.189712 Final line search alpha, max atom move = 1.08223e-07 2.05313e-08 Iterations, force evaluations = 20 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033153 | 0.033153 | 0.033153 | 0.0 | 68.31 Neigh | 0.010047 | 0.010047 | 0.010047 | 0.0 | 20.70 Comm | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.003542 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11345 -669.0931 -669.0931 47.806874 -181.85889 245.45811 79.821409 -669.0931 0 11348 -669.0932 -669.0932 131.81226 72.809016 185.52615 137.10162 -669.0932 0 Loop time of 0.0225739 on 1 procs for 3 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 = -669.093099271 -669.09319628 -669.09319628 Force two-norm initial, final = 0.377533 0.30535 Force max component initial, final = 0.267866 0.202437 Final line search alpha, max atom move = 7.37616e-08 1.4932e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019929 | 0.019929 | 0.019929 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001977 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11348 -669.06361 -669.06361 226.08908 -20.422882 344.69501 353.99512 -669.06361 0 11349 -669.06361 -669.06361 226.08908 -20.422882 344.69501 353.99512 -669.06361 0 Loop time of 0.019578 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.063607142 -669.063607142 -669.063607142 Force two-norm initial, final = 0.570616 0.570616 Force max component initial, final = 0.386299 0.386299 Final line search alpha, max atom move = 2.46874e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016216 | 0.016216 | 0.016216 | 0.0 | 82.83 Neigh | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 5.54 Comm | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001676 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11349 -669.01588 -669.01588 473.95624 65.925245 521.55243 834.39103 -669.01588 0 11350 -669.01588 -669.01588 473.95624 65.925245 521.55243 834.39103 -669.01588 0 Loop time of 0.0168149 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 = -669.015875267 -669.015875267 -669.015875267 Force two-norm initial, final = 1.11573 1.11573 Force max component initial, final = 0.910534 0.910534 Final line search alpha, max atom move = 5.23689e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014393 | 0.014393 | 0.014393 | 0.0 | 85.60 Neigh | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 4.00 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001261 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11350 -668.9584 -668.9584 815.43872 242.95892 715.42478 1487.9325 -668.9584 0 11353 -668.95891 -668.95891 282.54525 367.23149 324.88585 155.51842 -668.95891 0 Loop time of 0.021848 on 1 procs for 3 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 = -668.958398924 -668.958908533 -668.958908533 Force two-norm initial, final = 1.87744 0.720183 Force max component initial, final = 1.62372 0.40098 Final line search alpha, max atom move = 1.91151e-08 7.66477e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017117 | 0.017117 | 0.017117 | 0.0 | 78.34 Neigh | 0.0024259 | 0.0024259 | 0.0024259 | 0.0 | 11.10 Comm | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001582 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11353 -668.89998 -668.89998 642.17029 515.53914 529.59971 881.37204 -668.89998 0 11354 -668.89998 -668.89998 642.17029 515.53914 529.59971 881.37204 -668.89998 0 Loop time of 0.0206752 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 = -668.89998448 -668.89998448 -668.89998448 Force two-norm initial, final = 1.40186 1.40186 Force max component initial, final = 0.961994 0.961994 Final line search alpha, max atom move = 4.95676e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017235 | 0.017235 | 0.017235 | 0.0 | 83.36 Neigh | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 5.28 Comm | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.14 Other | | 0.001724 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11354 -668.84504 -668.84504 969.2297 566.709 732.00506 1608.975 -668.84504 0 11363 -668.86976 -668.86976 347.2836 343.44453 351.93836 346.4679 -668.86976 0 Loop time of 0.0307341 on 1 procs for 9 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.845041989 -668.869764413 -668.869764413 Force two-norm initial, final = 2.17203 0.738753 Force max component initial, final = 1.75615 0.384341 Final line search alpha, max atom move = 1.25337e-08 4.81722e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021394 | 0.021394 | 0.021394 | 0.0 | 69.61 Neigh | 0.0062404 | 0.0062404 | 0.0062404 | 0.0 | 20.30 Comm | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002014 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11363 -668.83236 -668.83236 623.68621 347.38888 516.45585 1007.2139 -668.83236 0 11377 -668.83411 -668.83411 305.23715 313.69581 315.20505 286.81061 -668.83411 0 Loop time of 0.0398121 on 1 procs for 14 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 = -668.832362788 -668.834112649 -668.834112649 Force two-norm initial, final = 1.33447 0.641374 Force max component initial, final = 1.09975 0.344218 Final line search alpha, max atom move = 1.50815e-08 5.19134e-09 Iterations, force evaluations = 14 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028563 | 0.028563 | 0.028563 | 0.0 | 71.75 Neigh | 0.0071979 | 0.0071979 | 0.0071979 | 0.0 | 18.08 Comm | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002656 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11377 -668.80563 -668.80563 539.41546 285.86741 445.11449 887.26449 -668.80563 0 11379 -668.80567 -668.80567 162.73728 -61.513794 77.915712 471.80992 -668.80567 0 Loop time of 0.0186651 on 1 procs for 2 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.805627225 -668.805667007 -668.805667007 Force two-norm initial, final = 1.17346 0.617942 Force max component initial, final = 0.968899 0.515252 Final line search alpha, max atom move = 1.85089e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01537 | 0.01537 | 0.01537 | 0.0 | 82.35 Neigh | 0.001363 | 0.001363 | 0.001363 | 0.0 | 7.30 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001363 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11379 -668.78772 -668.78772 358.50652 -72.999462 156.08976 992.42926 -668.78772 0 11382 -668.78794 -668.78794 312.26788 281.72293 311.37027 343.71045 -668.78794 0 Loop time of 0.0215271 on 1 procs for 3 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 = -668.787722452 -668.787938254 -668.787938254 Force two-norm initial, final = 1.16338 0.702203 Force max component initial, final = 1.08389 0.37524 Final line search alpha, max atom move = 1.19958e-08 4.50131e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017116 | 0.017116 | 0.017116 | 0.0 | 79.51 Neigh | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 9.74 Comm | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001626 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11382 -668.78197 -668.78197 465.17495 311.19628 327.56024 756.76833 -668.78197 0 11383 -668.78197 -668.78197 465.17495 311.19628 327.56024 756.76833 -668.78197 0 Loop time of 0.016674 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 = -668.781970782 -668.781970782 -668.781970782 Force two-norm initial, final = 1.05112 1.05112 Force max component initial, final = 0.826529 0.826529 Final line search alpha, max atom move = 5.76915e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014202 | 0.014202 | 0.014202 | 0.0 | 85.18 Neigh | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 4.06 Comm | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001287 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11383 -668.78804 -668.78804 569.67322 380.2261 281.17926 1047.6143 -668.78804 0 11397 -668.80836 -668.80836 172.51866 98.20772 188.02445 231.32383 -668.80836 0 Loop time of 0.030987 on 1 procs for 14 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 = -668.788043264 -668.808362936 -668.808362936 Force two-norm initial, final = 1.33424 0.374488 Force max component initial, final = 1.14419 0.252617 Final line search alpha, max atom move = 7.55034e-08 1.90735e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022957 | 0.022957 | 0.022957 | 0.0 | 74.08 Neigh | 0.0047534 | 0.0047534 | 0.0047534 | 0.0 | 15.34 Comm | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002186 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11397 -668.8265 -668.8265 207.35193 173.29212 98.628997 350.13466 -668.8265 0 11400 -668.8265 -668.8265 187.79224 154.31754 80.74206 328.31712 -668.8265 0 11423 -668.8265 -668.8265 185.498 152.09675 78.657059 325.7402 -668.8265 0 Loop time of 0.081975 on 1 procs for 26 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.826501625 -668.826504148 -668.826504148 Force two-norm initial, final = 0.473378 0.438112 Force max component initial, final = 0.38251 0.355861 Final line search alpha, max atom move = 5.35981e-08 1.90735e-08 Iterations, force evaluations = 26 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053971 | 0.053971 | 0.053971 | 0.0 | 65.84 Neigh | 0.0193 | 0.0193 | 0.0193 | 0.0 | 23.54 Comm | 0.0032861 | 0.0032861 | 0.0032861 | 0.0 | 4.01 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.08 Other | | 0.005337 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11423 -668.85319 -668.85319 147.34099 182.15672 -43.190351 303.05661 -668.85319 0 11424 -668.85319 -668.85319 147.34099 182.15672 -43.190351 303.05661 -668.85319 0 Loop time of 0.0184381 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 = -668.85318807 -668.85318807 -668.85318807 Force two-norm initial, final = 0.444106 0.444106 Force max component initial, final = 0.331082 0.331082 Final line search alpha, max atom move = 5.76096e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015278 | 0.015278 | 0.015278 | 0.0 | 82.86 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 5.74 Comm | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001513 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11424 -668.88629 -668.88629 22.76428 105.85189 -174.86255 137.30351 -668.88629 0 11452 -668.89095 -668.89095 7.296555 -5.3712622 -5.6674745 32.928402 -668.89095 0 Loop time of 0.0566812 on 1 procs for 28 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 = -668.886293173 -668.890945474 -668.890945474 Force two-norm initial, final = 0.391332 0.0683677 Force max component initial, final = 0.191033 0.0359707 Final line search alpha, max atom move = 1.71017e-06 6.1516e-08 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039003 | 0.039003 | 0.039003 | 0.0 | 68.81 Neigh | 0.011565 | 0.011565 | 0.011565 | 0.0 | 20.40 Comm | 0.0020363 | 0.0020363 | 0.0020363 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.09 Other | | 0.004026 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11452 -668.92932 -668.92932 -199.15562 -207.06599 -131.73607 -258.66479 -668.92932 0 11462 -668.92992 -668.92992 146.42909 198.158 123.01799 118.11126 -668.92992 0 Loop time of 0.025444 on 1 procs for 10 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 = -668.929319687 -668.92991525 -668.92991525 Force two-norm initial, final = 0.408926 0.289643 Force max component initial, final = 0.282582 0.216473 Final line search alpha, max atom move = 6.70443e-08 1.45133e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019958 | 0.019958 | 0.019958 | 0.0 | 78.44 Neigh | 0.0028172 | 0.0028172 | 0.0028172 | 0.0 | 11.07 Comm | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Other | | 0.001789 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11462 -668.96987 -668.96987 -97.384312 -65.370359 7.8812357 -234.66381 -668.96987 0 11470 -668.97064 -668.97064 291.68227 356.17147 253.07997 265.79538 -668.97064 0 Loop time of 0.0262032 on 1 procs for 8 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.969866352 -668.970635718 -668.970635718 Force two-norm initial, final = 0.296957 0.56097 Force max component initial, final = 0.256325 0.389024 Final line search alpha, max atom move = 2.45145e-08 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019739 | 0.019739 | 0.019739 | 0.0 | 75.33 Neigh | 0.0036383 | 0.0036383 | 0.0036383 | 0.0 | 13.88 Comm | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.00192 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 9 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11470 -669.0069 -669.0069 87.3758 170.97269 146.78436 -55.62965 -669.0069 0 11471 -669.0069 -669.0069 87.3758 170.97269 146.78436 -55.62965 -669.0069 0 Loop time of 0.020673 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 = -669.006897129 -669.006897129 -669.006897129 Force two-norm initial, final = 0.293029 0.293029 Force max component initial, final = 0.186726 0.186726 Final line search alpha, max atom move = 1.02147e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017996 | 0.017996 | 0.017996 | 0.0 | 87.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.002058 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11471 -669.03195 -669.03195 -14.969715 163.13984 51.824519 -259.8735 -669.03195 0 11477 -669.03406 -669.03406 209.43899 144.89814 274.5508 208.86802 -669.03406 0 Loop time of 0.0258951 on 1 procs for 6 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 = -669.031954922 -669.034060335 -669.034060335 Force two-norm initial, final = 0.402651 0.415958 Force max component initial, final = 0.283818 0.299832 Final line search alpha, max atom move = 5.38556e-08 1.61476e-08 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021653 | 0.021653 | 0.021653 | 0.0 | 83.62 Neigh | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 3.76 Comm | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.002444 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11477 -669.0419 -669.0419 233.36935 346.98511 190.14544 162.97751 -669.0419 0 11480 -669.04193 -669.04193 12.921665 -27.506677 22.470282 43.80139 -669.04193 0 Loop time of 0.0194919 on 1 procs for 3 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 = -669.041902938 -669.041927348 -669.041927348 Force two-norm initial, final = 0.474753 0.103345 Force max component initial, final = 0.378915 0.0478376 Final line search alpha, max atom move = 9.33242e-07 4.46441e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017107 | 0.017107 | 0.017107 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001812 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11480 -669.0267 -669.0267 150.67595 314.68314 -33.803079 171.1478 -669.0267 0 11481 -669.0267 -669.0267 150.67595 314.68314 -33.803079 171.1478 -669.0267 0 Loop time of 0.015295 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 = -669.026704254 -669.026704254 -669.026704254 Force two-norm initial, final = 0.401065 0.401065 Force max component initial, final = 0.343667 0.343667 Final line search alpha, max atom move = 5.55e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013552 | 0.013552 | 0.013552 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001304 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11481 -668.98643 -668.98643 370.26116 706.34216 -55.247336 459.68867 -668.98643 0 11500 -668.98745 -668.98745 69.498864 130.31318 -2.8928118 81.076219 -668.98745 0 11501 -668.98745 -668.98745 69.498864 130.31318 -2.8928118 81.076219 -668.98745 0 Loop time of 0.041101 on 1 procs for 20 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 = -668.986433163 -668.987447946 -668.987447946 Force two-norm initial, final = 0.937756 0.171139 Force max component initial, final = 0.771399 0.142299 Final line search alpha, max atom move = 2.68076e-07 3.8147e-08 Iterations, force evaluations = 20 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034586 | 0.034586 | 0.034586 | 0.0 | 84.15 Neigh | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 4.26 Comm | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 2.94 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.10 Other | | 0.003498 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11501 -668.92508 -668.92508 327.38038 477.21145 7.9350769 496.99461 -668.92508 0 11502 -668.92508 -668.92508 327.38038 477.21145 7.9350769 496.99461 -668.92508 0 Loop time of 0.0211332 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 = -668.925080091 -668.925080091 -668.925080091 Force two-norm initial, final = 0.772253 0.772253 Force max component initial, final = 0.542836 0.542836 Final line search alpha, max atom move = 1.75684e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017871 | 0.017871 | 0.017871 | 0.0 | 84.56 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 3.35 Comm | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001909 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11502 -668.84115 -668.84115 577.77105 693.98667 30.078191 1009.2483 -668.84115 0 11527 -668.84845 -668.84845 41.742157 -46.468342 42.997012 128.6978 -668.84845 0 Loop time of 0.0449469 on 1 procs for 25 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 = -668.841148388 -668.848452921 -668.848452921 Force two-norm initial, final = 1.39498 0.163053 Force max component initial, final = 1.10234 0.140565 Final line search alpha, max atom move = 2.71382e-07 3.8147e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03159 | 0.03159 | 0.03159 | 0.0 | 70.28 Neigh | 0.0085998 | 0.0085998 | 0.0085998 | 0.0 | 19.13 Comm | 0.001574 | 0.001574 | 0.001574 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003143 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11527 -668.75412 -668.75412 244.56486 -8.7311625 68.760637 673.66512 -668.75412 0 11532 -668.75421 -668.75421 42.691029 34.669533 47.140544 46.263011 -668.75421 0 Loop time of 0.031688 on 1 procs for 5 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 = -668.754122836 -668.754205685 -668.754205685 Force two-norm initial, final = 0.77257 0.234232 Force max component initial, final = 0.736011 0.0764723 Final line search alpha, max atom move = 1.85137e-07 1.41579e-08 Iterations, force evaluations = 5 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023005 | 0.023005 | 0.023005 | 0.0 | 72.60 Neigh | 0.0049942 | 0.0049942 | 0.0049942 | 0.0 | 15.76 Comm | 0.001147 | 0.001147 | 0.001147 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002512 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11532 -668.64369 -668.64369 194.34806 -115.13086 65.511208 632.66383 -668.64369 0 11553 -668.65404 -668.65404 -15.401829 -206.95273 44.525506 116.22173 -668.65404 0 Loop time of 0.045604 on 1 procs for 21 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.643685246 -668.654044101 -668.654044101 Force two-norm initial, final = 0.851144 0.280052 Force max component initial, final = 0.691269 0.226176 Final line search alpha, max atom move = 8.43302e-08 1.90735e-08 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030835 | 0.030835 | 0.030835 | 0.0 | 67.62 Neigh | 0.0097437 | 0.0097437 | 0.0097437 | 0.0 | 21.37 Comm | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.10 Other | | 0.003274 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11553 -668.54079 -668.54079 98.028606 -473.44167 70.294722 697.23277 -668.54079 0 11573 -668.54534 -668.54534 328.43513 500.58776 157.67448 327.04314 -668.54534 0 Loop time of 0.047699 on 1 procs for 20 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.54079231 -668.545343484 -668.545343484 Force two-norm initial, final = 0.953737 0.678358 Force max component initial, final = 0.761959 0.547364 Final line search alpha, max atom move = 2.31673e-08 1.2681e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031909 | 0.031909 | 0.031909 | 0.0 | 66.90 Neigh | 0.010546 | 0.010546 | 0.010546 | 0.0 | 22.11 Comm | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.10 Other | | 0.003434 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11573 -668.4298 -668.4298 472.14443 254.84169 201.11912 960.47248 -668.4298 0 11574 -668.4298 -668.4298 472.14443 254.84169 201.11912 960.47248 -668.4298 0 Loop time of 0.0185499 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 = -668.429803374 -668.429803374 -668.429803374 Force two-norm initial, final = 1.14106 1.14106 Force max component initial, final = 1.04964 1.04964 Final line search alpha, max atom move = 9.08572e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015593 | 0.015593 | 0.015593 | 0.0 | 84.06 Neigh | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 4.18 Comm | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001601 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11574 -668.40109 -668.40109 613.53798 268.07682 283.6544 1288.8827 -668.40109 0 11600 -668.40927 -668.40927 330.13593 350.22237 378.92206 261.26335 -668.40927 0 11624 -668.41182 -668.41182 -13.029585 7.6817444 -81.75357 34.983072 -668.41182 0 Loop time of 0.083765 on 1 procs for 50 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 = -668.401085946 -668.411819635 -668.411819635 Force two-norm initial, final = 1.51629 0.111208 Force max component initial, final = 1.40854 0.0893794 Final line search alpha, max atom move = 8.53597e-07 7.62939e-08 Iterations, force evaluations = 50 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047422 | 0.047422 | 0.047422 | 0.0 | 56.61 Neigh | 0.028067 | 0.028067 | 0.028067 | 0.0 | 33.51 Comm | 0.0035655 | 0.0035655 | 0.0035655 | 0.0 | 4.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.07 Other | | 0.004631 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 82 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11624 -668.30454 -668.30454 255.72125 -42.218119 19.741176 789.64069 -668.30454 0 11625 -668.30454 -668.30454 255.72125 -42.218119 19.741176 789.64069 -668.30454 0 Loop time of 0.0160029 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 = -668.304541279 -668.304541279 -668.304541279 Force two-norm initial, final = 0.906253 0.906253 Force max component initial, final = 0.863304 0.863304 Final line search alpha, max atom move = 1.10468e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013633 | 0.013633 | 0.013633 | 0.0 | 85.19 Neigh | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 4.39 Comm | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001206 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11625 -668.20592 -668.20592 629.0077 121.33682 144.16796 1621.5183 -668.20592 0 11667 -668.22521 -668.22521 212.52948 150.61494 215.74171 271.23179 -668.22521 0 Loop time of 0.072165 on 1 procs for 42 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 = -668.205918458 -668.225212776 -668.225212776 Force two-norm initial, final = 1.87408 0.418699 Force max component initial, final = 1.77279 0.29643 Final line search alpha, max atom move = 4.01906e-08 1.19137e-08 Iterations, force evaluations = 42 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04247 | 0.04247 | 0.04247 | 0.0 | 58.85 Neigh | 0.022527 | 0.022527 | 0.022527 | 0.0 | 31.22 Comm | 0.0028868 | 0.0028868 | 0.0028868 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.07 Other | | 0.004229 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 58 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11667 -668.16 -668.16 633.29696 459.02333 350.54148 1090.3261 -668.16 0 11685 -668.16337 -668.16337 81.493092 58.904474 143.39509 42.179716 -668.16337 0 Loop time of 0.038801 on 1 procs for 18 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 = -668.160003121 -668.163374319 -668.163374319 Force two-norm initial, final = 1.37132 0.202186 Force max component initial, final = 1.1926 0.156917 Final line search alpha, max atom move = 1.61665e-07 2.53679e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024559 | 0.024559 | 0.024559 | 0.0 | 63.29 Neigh | 0.010391 | 0.010391 | 0.010391 | 0.0 | 26.78 Comm | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002346 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 28 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11685 -668.11811 -668.11811 471.72461 367.45976 272.21176 775.5023 -668.11811 0 11686 -668.11811 -668.11811 471.72461 367.45976 272.21176 775.5023 -668.11811 0 Loop time of 0.015918 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 = -668.118111842 -668.118111842 -668.118111842 Force two-norm initial, final = 1.03093 1.03093 Force max component initial, final = 0.8485 0.8485 Final line search alpha, max atom move = 1.12395e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013513 | 0.013513 | 0.013513 | 0.0 | 84.89 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 4.38 Comm | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.08 Other | | 0.001216 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11686 -668.08674 -668.08674 787.46827 621.6934 376.52656 1364.1848 -668.08674 0 11700 -668.09851 -668.09851 -150.79426 -190.70904 -138.35858 -123.31516 -668.09851 0 11746 -668.10901 -668.10901 236.52207 271.51407 235.0451 203.00703 -668.10901 0 Loop time of 0.085326 on 1 procs for 60 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 = -668.086738004 -668.109013985 -668.109013985 Force two-norm initial, final = 1.75787 0.469595 Force max component initial, final = 1.49259 0.297236 Final line search alpha, max atom move = 3.20848e-08 9.53674e-09 Iterations, force evaluations = 60 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054261 | 0.054261 | 0.054261 | 0.0 | 63.59 Neigh | 0.022315 | 0.022315 | 0.022315 | 0.0 | 26.15 Comm | 0.0033236 | 0.0033236 | 0.0033236 | 0.0 | 3.90 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.08 Other | | 0.005343 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11746 -668.0981 -668.0981 420.17326 428.45397 285.89064 546.17517 -668.0981 0 11757 -668.09811 -668.09811 362.28611 369.79404 230.46251 486.60176 -668.09811 0 Loop time of 0.0466418 on 1 procs for 11 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.098103073 -668.098112896 -668.098112896 Force two-norm initial, final = 0.835046 0.730207 Force max component initial, final = 0.597911 0.532701 Final line search alpha, max atom move = 1.79026e-08 9.53674e-09 Iterations, force evaluations = 11 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032418 | 0.032418 | 0.032418 | 0.0 | 69.50 Neigh | 0.0089269 | 0.0089269 | 0.0089269 | 0.0 | 19.14 Comm | 0.0017095 | 0.0017095 | 0.0017095 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003549 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11757 -668.09508 -668.09508 426.79413 437.78656 236.92137 605.67445 -668.09508 0 11758 -668.09508 -668.09508 426.79413 437.78656 236.92137 605.67445 -668.09508 0 Loop time of 0.018683 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 = -668.095079842 -668.095079842 -668.095079842 Force two-norm initial, final = 0.874419 0.874419 Force max component initial, final = 0.66306 0.66306 Final line search alpha, max atom move = 1.43829e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015924 | 0.015924 | 0.015924 | 0.0 | 85.23 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 3.69 Comm | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.15 Other | | 0.001515 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11758 -668.0995 -668.0995 363.74824 408.66533 197.50347 485.07592 -668.0995 0 11759 -668.0995 -668.0995 363.74824 408.66533 197.50347 485.07592 -668.0995 0 Loop time of 0.0171909 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 = -668.099502621 -668.099502621 -668.099502621 Force two-norm initial, final = 0.74197 0.74197 Force max component initial, final = 0.531035 0.531035 Final line search alpha, max atom move = 1.79588e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01464 | 0.01464 | 0.01464 | 0.0 | 85.16 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 4.01 Comm | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001346 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11759 -668.11145 -668.11145 179.37534 286.55159 114.15159 137.42283 -668.11145 0 11760 -668.11145 -668.11145 179.37534 286.55159 114.15159 137.42283 -668.11145 0 Loop time of 0.0151842 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 = -668.111448737 -668.111448737 -668.111448737 Force two-norm initial, final = 0.391857 0.391857 Force max component initial, final = 0.313702 0.313702 Final line search alpha, max atom move = 6.08014e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013617 | 0.013617 | 0.013617 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001166 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11760 -668.13176 -668.13176 -107.67926 84.175319 -4.5473494 -402.66574 -668.13176 0 11768 -668.13353 -668.13353 18.995424 16.517063 -2.5429357 43.012145 -668.13353 0 Loop time of 0.025203 on 1 procs for 8 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 = -668.131763724 -668.133527719 -668.133527719 Force two-norm initial, final = 0.501267 0.0941392 Force max component initial, final = 0.440817 0.0470941 Final line search alpha, max atom move = 1.36156e-06 6.41213e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017537 | 0.017537 | 0.017537 | 0.0 | 69.58 Neigh | 0.0052207 | 0.0052207 | 0.0052207 | 0.0 | 20.71 Comm | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001507 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11768 -668.16632 -668.16632 -354.33952 -252.66466 -149.21965 -661.13425 -668.16632 0 11782 -668.17068 -668.17068 182.21698 263.63874 278.65554 4.3566767 -668.17068 0 Loop time of 0.0343821 on 1 procs for 14 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 = -668.166321038 -668.170681155 -668.170681155 Force two-norm initial, final = 0.827808 0.426741 Force max component initial, final = 0.723698 0.304929 Final line search alpha, max atom move = 4.13952e-08 1.26226e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022831 | 0.022831 | 0.022831 | 0.0 | 66.41 Neigh | 0.0081785 | 0.0081785 | 0.0081785 | 0.0 | 23.79 Comm | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Other | | 0.002041 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11782 -668.2214 -668.2214 -249.47134 -36.681253 116.51997 -828.25274 -668.2214 0 11794 -668.2278 -668.2278 474.96727 760.26607 -148.90451 813.54025 -668.2278 0 Loop time of 0.0310099 on 1 procs for 12 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 = -668.221403159 -668.227800597 -668.227800597 Force two-norm initial, final = 0.96306 1.23631 Force max component initial, final = 0.906338 0.89059 Final line search alpha, max atom move = 5.36953e-09 4.78205e-09 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0235 | 0.0235 | 0.0235 | 0.0 | 75.78 Neigh | 0.0043828 | 0.0043828 | 0.0043828 | 0.0 | 14.13 Comm | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002064 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11794 -668.2997 -668.2997 49.067218 535.56403 -305.53571 -82.826666 -668.2997 0 11800 -668.30552 -668.30552 105.38649 31.328311 231.16735 53.663802 -668.30552 0 11801 -668.30552 -668.30552 105.38649 31.328311 231.16735 53.663802 -668.30552 0 Loop time of 0.0191512 on 1 procs for 7 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 = -668.299695008 -668.305523261 -668.305523261 Force two-norm initial, final = 0.770883 0.310666 Force max component initial, final = 0.585797 0.25292 Final line search alpha, max atom move = 1.08827e-07 2.75245e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017105 | 0.017105 | 0.017105 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 2.56 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001521 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11801 -668.39337 -668.39337 -244.99372 -1.3087438 95.140355 -828.81277 -668.39337 0 11809 -668.40245 -668.40245 47.59503 115.63798 150.28939 -123.14229 -668.40245 0 Loop time of 0.02548 on 1 procs for 8 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.393373286 -668.402449639 -668.402449639 Force two-norm initial, final = 0.975972 0.315487 Force max component initial, final = 0.906428 0.164309 Final line search alpha, max atom move = 1.03986e-07 1.70858e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020052 | 0.020052 | 0.020052 | 0.0 | 78.70 Neigh | 0.0027609 | 0.0027609 | 0.0027609 | 0.0 | 10.84 Comm | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.001828 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11809 -668.50049 -668.50049 -220.07427 277.02101 35.78102 -973.02484 -668.50049 0 11821 -668.50895 -668.50895 123.89615 94.827732 89.099129 187.76158 -668.50895 0 Loop time of 0.03052 on 1 procs for 12 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 = -668.500490847 -668.508945286 -668.508945286 Force two-norm initial, final = 1.15329 0.328118 Force max component initial, final = 1.06386 0.205381 Final line search alpha, max atom move = 1.02118e-07 2.09731e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02157 | 0.02157 | 0.02157 | 0.0 | 70.67 Neigh | 0.0059028 | 0.0059028 | 0.0059028 | 0.0 | 19.34 Comm | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.06 Other | | 0.001968 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 17 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11821 -668.60667 -668.60667 -119.2738 293.11687 -6.4148948 -644.52338 -668.60667 0 11852 -668.63043 -668.63043 257.74238 289.17538 235.70749 248.34425 -668.63043 0 Loop time of 0.0545392 on 1 procs for 31 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 = -668.60667174 -668.630434594 -668.630434594 Force two-norm initial, final = 0.857172 0.500829 Force max component initial, final = 0.704523 0.315871 Final line search alpha, max atom move = 3.01919e-08 9.53674e-09 Iterations, force evaluations = 31 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036103 | 0.036103 | 0.036103 | 0.0 | 66.20 Neigh | 0.012914 | 0.012914 | 0.012914 | 0.0 | 23.68 Comm | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.003472 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11852 -668.72987 -668.72987 -44.430237 372.67367 154.34281 -660.30719 -668.72987 0 11854 -668.73012 -668.73012 187.99504 193.98833 168.20171 201.79508 -668.73012 0 Loop time of 0.0195129 on 1 procs for 2 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.729866845 -668.730116288 -668.730116288 Force two-norm initial, final = 0.899169 0.470527 Force max component initial, final = 0.721496 0.220576 Final line search alpha, max atom move = 3.20883e-08 7.07789e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0166 | 0.0166 | 0.0166 | 0.0 | 85.07 Neigh | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 3.72 Comm | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001606 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11854 -668.81396 -668.81396 -172.17469 80.227441 85.070076 -681.82159 -668.81396 0 11889 -668.84499 -668.84499 -92.042873 15.049812 -227.03988 -64.138553 -668.84499 0 Loop time of 0.06283 on 1 procs for 35 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 = -668.81396481 -668.844988422 -668.844988422 Force two-norm initial, final = 0.934846 0.288318 Force max component initial, final = 0.744935 0.247935 Final line search alpha, max atom move = 9.98534e-08 2.47572e-08 Iterations, force evaluations = 35 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040378 | 0.040378 | 0.040378 | 0.0 | 64.27 Neigh | 0.016258 | 0.016258 | 0.016258 | 0.0 | 25.88 Comm | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.07 Other | | 0.003816 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 41 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11889 -668.92991 -668.92991 -542.38128 -297.66232 -291.55578 -1037.9257 -668.92991 0 11900 -668.93554 -668.93554 -803.50023 -943.811 -1021.6355 -445.05418 -668.93554 0 11926 -668.94558 -668.94558 135.13875 92.246578 193.41562 119.75406 -668.94558 0 Loop time of 0.056721 on 1 procs for 37 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 = -668.929911841 -668.945579735 -668.945579735 Force two-norm initial, final = 1.26687 0.317542 Force max component initial, final = 1.13367 0.211163 Final line search alpha, max atom move = 9.0326e-08 1.90735e-08 Iterations, force evaluations = 37 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041548 | 0.041548 | 0.041548 | 0.0 | 73.25 Neigh | 0.0094481 | 0.0094481 | 0.0094481 | 0.0 | 16.66 Comm | 0.0019424 | 0.0019424 | 0.0019424 | 0.0 | 3.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.003706 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11926 -669.02514 -669.02514 -347.44221 -361.38645 160.03537 -840.97555 -669.02514 0 11936 -669.02815 -669.02815 153.23954 167.40775 93.864949 198.44591 -669.02815 0 Loop time of 0.0227058 on 1 procs for 10 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 = -669.025142311 -669.028154838 -669.028154838 Force two-norm initial, final = 1.05351 0.322167 Force max component initial, final = 0.918144 0.216707 Final line search alpha, max atom move = 1.18412e-07 2.56608e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018923 | 0.018923 | 0.018923 | 0.0 | 83.34 Neigh | 0.001446 | 0.001446 | 0.001446 | 0.0 | 6.37 Comm | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001672 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11936 -669.08485 -669.08485 -274.96836 -349.93942 93.783618 -568.74929 -669.08485 0 11955 -669.08974 -669.08974 80.437223 153.5746 -18.914062 106.65113 -669.08974 0 Loop time of 0.0349369 on 1 procs for 19 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 = -669.084845497 -669.089736605 -669.089736605 Force two-norm initial, final = 0.784912 0.268841 Force max component initial, final = 0.620812 0.167621 Final line search alpha, max atom move = 1.13789e-07 1.90735e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027043 | 0.027043 | 0.027043 | 0.0 | 77.41 Neigh | 0.0042627 | 0.0042627 | 0.0042627 | 0.0 | 12.20 Comm | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002502 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11955 -669.12263 -669.12263 -219.56779 -316.55129 43.978576 -386.13065 -669.12263 0 11958 -669.12272 -669.12272 57.561677 11.92598 164.68058 -3.9215246 -669.12272 0 Loop time of 0.0226741 on 1 procs for 3 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 = -669.122629202 -669.122719527 -669.122719527 Force two-norm initial, final = 0.565761 0.231156 Force max component initial, final = 0.421396 0.179689 Final line search alpha, max atom move = 2.12295e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018947 | 0.018947 | 0.018947 | 0.0 | 83.56 Neigh | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 4.51 Comm | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.13 Other | | 0.00202 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11958 -669.12553 -669.12553 -65.936523 -305.16973 271.64187 -164.28171 -669.12553 0 11960 -669.12561 -669.12561 254.44662 198.14269 326.57737 238.61981 -669.12561 0 Loop time of 0.0166669 on 1 procs for 2 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.125529174 -669.125611994 -669.125611994 Force two-norm initial, final = 0.504784 0.515265 Force max component initial, final = 0.333008 0.356271 Final line search alpha, max atom move = 2.92328e-08 1.04148e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014791 | 0.014791 | 0.014791 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001414 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11960 -669.10254 -669.10254 340.40518 119.64715 480.80661 420.76178 -669.10254 0 11964 -669.10259 -669.10259 61.963308 96.758771 47.40055 41.730602 -669.10259 0 Loop time of 0.0241549 on 1 procs for 4 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 = -669.102539362 -669.102591241 -669.102591241 Force two-norm initial, final = 0.725919 0.198675 Force max component initial, final = 0.524607 0.1056 Final line search alpha, max atom move = 2.39502e-07 2.52915e-08 Iterations, force evaluations = 4 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020655 | 0.020655 | 0.020655 | 0.0 | 85.51 Neigh | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 2.91 Comm | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.002041 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11964 -669.06077 -669.06077 334.71867 241.0134 247.67473 515.46789 -669.06077 0 11965 -669.06077 -669.06077 334.71867 241.0134 247.67473 515.46789 -669.06077 0 Loop time of 0.0173872 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 = -669.060774849 -669.060774849 -669.060774849 Force two-norm initial, final = 0.711758 0.711758 Force max component initial, final = 0.562482 0.562482 Final line search alpha, max atom move = 1.69548e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014772 | 0.014772 | 0.014772 | 0.0 | 84.96 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 4.10 Comm | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.13 Other | | 0.001396 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11965 -669.00868 -669.00868 717.25211 482.42591 487.28018 1182.0502 -669.00868 0 11971 -669.00914 -669.00914 194.53191 127.04754 134.06626 322.48192 -669.00914 0 Loop time of 0.0263228 on 1 procs for 6 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 = -669.0086773 -669.009141798 -669.009141798 Force two-norm initial, final = 1.53462 0.53587 Force max component initial, final = 1.28986 0.351859 Final line search alpha, max atom move = 2.71039e-08 9.53674e-09 Iterations, force evaluations = 6 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019197 | 0.019197 | 0.019197 | 0.0 | 72.93 Neigh | 0.0044947 | 0.0044947 | 0.0044947 | 0.0 | 17.08 Comm | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.001728 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11971 -668.95472 -668.95472 591.66704 317.79767 389.84352 1067.3599 -668.95472 0 12000 -668.96805 -668.96805 -203.64503 -171.97989 -248.4904 -190.46481 -668.96805 0 12006 -668.96809 -668.96809 25.593127 35.38794 0.53780609 40.853635 -668.96809 0 Loop time of 0.0614431 on 1 procs for 35 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 = -668.95471956 -668.968088845 -668.968088845 Force two-norm initial, final = 1.38653 0.121254 Force max component initial, final = 1.16493 0.0445822 Final line search alpha, max atom move = 4.27828e-07 1.90735e-08 Iterations, force evaluations = 35 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04126 | 0.04126 | 0.04126 | 0.0 | 67.15 Neigh | 0.014081 | 0.014081 | 0.014081 | 0.0 | 22.92 Comm | 0.0022297 | 0.0022297 | 0.0022297 | 0.0 | 3.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.07 Other | | 0.003812 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12006 -668.92374 -668.92374 383.5668 138.04782 235.73778 776.91479 -668.92374 0 12016 -668.92529 -668.92529 192.29245 132.96106 158.2029 285.7134 -668.92529 0 Loop time of 0.0298729 on 1 procs for 10 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 = -668.923738649 -668.925289785 -668.925289785 Force two-norm initial, final = 0.920855 0.394962 Force max component initial, final = 0.848171 0.311876 Final line search alpha, max atom move = 6.11573e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020711 | 0.020711 | 0.020711 | 0.0 | 69.33 Neigh | 0.006072 | 0.006072 | 0.006072 | 0.0 | 20.33 Comm | 0.001087 | 0.001087 | 0.001087 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.13 Other | | 0.001964 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12016 -668.8888 -668.8888 495.15032 145.82171 361.0543 978.57494 -668.8888 0 12025 -668.89058 -668.89058 273.51636 155.19849 158.69802 506.65258 -668.89058 0 Loop time of 0.0258088 on 1 procs for 9 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.888801102 -668.890578761 -668.890578761 Force two-norm initial, final = 1.15991 0.613984 Force max component initial, final = 1.06843 0.553115 Final line search alpha, max atom move = 2.45596e-08 1.35843e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018857 | 0.018857 | 0.018857 | 0.0 | 73.06 Neigh | 0.0043745 | 0.0043745 | 0.0043745 | 0.0 | 16.95 Comm | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001687 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12025 -668.86479 -668.86479 524.58349 140.81872 311.27552 1121.6562 -668.86479 0 12028 -668.8649 -668.8649 200.39272 178.93745 196.09645 226.14427 -668.8649 0 Loop time of 0.0214641 on 1 procs for 3 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.864788912 -668.864903499 -668.864903499 Force two-norm initial, final = 1.28669 0.401472 Force max component initial, final = 1.22482 0.246868 Final line search alpha, max atom move = 4.68013e-08 1.15537e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017067 | 0.017067 | 0.017067 | 0.0 | 79.51 Neigh | 0.0020332 | 0.0020332 | 0.0020332 | 0.0 | 9.47 Comm | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001651 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12028 -668.84942 -668.84942 404.6148 178.62885 283.94524 751.27032 -668.84942 0 12030 -668.84943 -668.84943 142.25669 -58.900631 33.925985 451.7447 -668.84943 0 Loop time of 0.0207379 on 1 procs for 2 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 = -668.849421144 -668.849430061 -668.849430061 Force two-norm initial, final = 0.916366 0.530489 Force max component initial, final = 0.820467 0.493371 Final line search alpha, max atom move = 3.86595e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016916 | 0.016916 | 0.016916 | 0.0 | 81.57 Neigh | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 6.92 Comm | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.00172 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12030 -668.84518 -668.84518 297.45738 -23.182843 50.151204 865.40377 -668.84518 0 12039 -668.84951 -668.84951 370.78115 353.2151 355.38458 403.74378 -668.84951 0 Loop time of 0.0283079 on 1 procs for 9 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.845181329 -668.849505415 -668.849505415 Force two-norm initial, final = 0.972548 0.727988 Force max component initial, final = 0.945202 0.440825 Final line search alpha, max atom move = 1.3599e-08 5.99477e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019811 | 0.019811 | 0.019811 | 0.0 | 69.99 Neigh | 0.0055184 | 0.0055184 | 0.0055184 | 0.0 | 19.49 Comm | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.00195 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12039 -668.85745 -668.85745 462.71606 419.88774 301.61861 666.64182 -668.85745 0 12040 -668.85745 -668.85745 462.71606 419.88774 301.61861 666.64182 -668.85745 0 Loop time of 0.0179181 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 = -668.857446989 -668.857446989 -668.857446989 Force two-norm initial, final = 0.944489 0.944489 Force max component initial, final = 0.728154 0.728154 Final line search alpha, max atom move = 1.30971e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01523 | 0.01523 | 0.01523 | 0.0 | 85.00 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 3.93 Comm | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001456 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12040 -668.87504 -668.87504 486.97935 485.23058 186.00689 789.70057 -668.87504 0 12042 -668.87505 -668.87505 177.51333 176.70738 -93.691278 449.5239 -668.87505 0 Loop time of 0.0209491 on 1 procs for 2 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.875040369 -668.875049475 -668.875049475 Force two-norm initial, final = 1.06007 0.588296 Force max component initial, final = 0.862568 0.491028 Final line search alpha, max atom move = 1.9422e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016436 | 0.016436 | 0.016436 | 0.0 | 78.46 Neigh | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 10.45 Comm | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001605 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12042 -668.90053 -668.90053 119.46287 187.20774 -254.09108 425.27195 -668.90053 0 12049 -668.90311 -668.90311 287.27597 485.92493 365.7095 10.193486 -668.90311 0 Loop time of 0.032707 on 1 procs for 7 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.900532303 -668.903107419 -668.903107419 Force two-norm initial, final = 0.647615 0.673051 Force max component initial, final = 0.464564 0.530845 Final line search alpha, max atom move = 2.48743e-08 1.32044e-08 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023128 | 0.023128 | 0.023128 | 0.0 | 70.71 Neigh | 0.00597 | 0.00597 | 0.00597 | 0.0 | 18.25 Comm | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.00239 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12049 -668.9352 -668.9352 131.88653 379.21014 179.99505 -163.54561 -668.9352 0 12066 -668.93706 -668.93706 -78.498919 -80.286044 -163.45494 8.2442308 -668.93706 0 Loop time of 0.042968 on 1 procs for 17 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 = -668.935203144 -668.937063434 -668.937063434 Force two-norm initial, final = 0.519139 0.210352 Force max component initial, final = 0.414218 0.178535 Final line search alpha, max atom move = 2.06991e-07 3.69553e-08 Iterations, force evaluations = 17 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030643 | 0.030643 | 0.030643 | 0.0 | 71.32 Neigh | 0.0077529 | 0.0077529 | 0.0077529 | 0.0 | 18.04 Comm | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.003013 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12066 -668.97268 -668.97268 -322.84743 -329.847 -350.43629 -288.259 -668.97268 0 12073 -668.97356 -668.97356 17.277063 -39.656603 69.314479 22.173313 -668.97356 0 Loop time of 0.0232599 on 1 procs for 7 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 = -668.972680892 -668.973558798 -668.973558798 Force two-norm initial, final = 0.633998 0.106307 Force max component initial, final = 0.38281 0.0757144 Final line search alpha, max atom move = 5.6247e-07 4.25871e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016994 | 0.016994 | 0.016994 | 0.0 | 73.06 Neigh | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 16.19 Comm | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.00166 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12073 -669.00977 -669.00977 -259.30911 -352.90466 -98.385206 -326.63746 -669.00977 0 12081 -669.01064 -669.01064 167.9902 218.1055 120.31418 165.55093 -669.01064 0 Loop time of 0.020752 on 1 procs for 8 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 = -669.009774096 -669.010637992 -669.010637992 Force two-norm initial, final = 0.552562 0.330767 Force max component initial, final = 0.385453 0.238224 Final line search alpha, max atom move = 8.00652e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017774 | 0.017774 | 0.017774 | 0.0 | 85.65 Neigh | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 3.31 Comm | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001676 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12081 -669.04171 -669.04171 -43.915023 8.4466898 -12.767766 -127.42399 -669.04171 0 12089 -669.04269 -669.04269 57.376821 -62.39638 36.95261 197.57423 -669.04269 0 Loop time of 0.025985 on 1 procs for 8 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 = -669.041708267 -669.042688262 -669.042688262 Force two-norm initial, final = 0.19728 0.2361 Force max component initial, final = 0.139153 0.215783 Final line search alpha, max atom move = 1.76784e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019187 | 0.019187 | 0.019187 | 0.0 | 73.84 Neigh | 0.003921 | 0.003921 | 0.003921 | 0.0 | 15.09 Comm | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.001944 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12089 -669.06148 -669.06148 -11.317369 -29.820821 -57.97333 53.842043 -669.06148 0 12090 -669.06148 -669.06148 -11.317369 -29.820821 -57.97333 53.842043 -669.06148 0 Loop time of 0.0144131 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 = -669.061481488 -669.061481488 -669.061481488 Force two-norm initial, final = 0.115213 0.115213 Force max component initial, final = 0.0633061 0.0633061 Final line search alpha, max atom move = 6.0258e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01213 | 0.01213 | 0.01213 | 0.0 | 84.16 Neigh | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 4.65 Comm | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001158 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12090 -669.06019 -669.06019 80.874923 245.13138 -107.10136 104.59475 -669.06019 0 12091 -669.06019 -669.06019 80.874923 245.13138 -107.10136 104.59475 -669.06019 0 Loop time of 0.014075 on 1 procs for 1 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.060186412 -669.060186412 -669.060186412 Force two-norm initial, final = 0.319084 0.319084 Force max component initial, final = 0.26768 0.26768 Final line search alpha, max atom move = 7.12548e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012519 | 0.012519 | 0.012519 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.001152 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12091 -669.03443 -669.03443 300.38357 673.57438 -114.13468 341.71103 -669.03443 0 12092 -669.03443 -669.03443 300.38357 673.57438 -114.13468 341.71103 -669.03443 0 Loop time of 0.0162232 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 = -669.034429953 -669.034429953 -669.034429953 Force two-norm initial, final = 0.839894 0.839894 Force max component initial, final = 0.735534 0.735534 Final line search alpha, max atom move = 1.29657e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014359 | 0.014359 | 0.014359 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.00139 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12092 -668.98304 -668.98304 591.95231 1128.2006 -89.254786 736.91115 -668.98304 0 12100 -668.98543 -668.98543 49.470462 152.34725 65.34252 -69.27838 -668.98543 0 12105 -668.98547 -668.98547 -54.068637 -69.268526 -54.016925 -38.920459 -668.98547 0 Loop time of 0.0317671 on 1 procs for 13 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 = -668.983040016 -668.985469968 -668.985469968 Force two-norm initial, final = 1.49584 0.120404 Force max component initial, final = 1.23198 0.075623 Final line search alpha, max atom move = 9.15908e-07 6.92637e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021796 | 0.021796 | 0.021796 | 0.0 | 68.61 Neigh | 0.0066311 | 0.0066311 | 0.0066311 | 0.0 | 20.87 Comm | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 3.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.00215 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12105 -668.91388 -668.91388 256.78414 306.31219 -2.8005058 466.84074 -668.91388 0 12106 -668.91388 -668.91388 256.78414 306.31219 -2.8005058 466.84074 -668.91388 0 Loop time of 0.0160151 on 1 procs for 1 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.913882361 -668.913882361 -668.913882361 Force two-norm initial, final = 0.645872 0.645872 Force max component initial, final = 0.509915 0.509915 Final line search alpha, max atom move = 1.87026e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013646 | 0.013646 | 0.013646 | 0.0 | 85.21 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 4.24 Comm | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001203 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12106 -668.82083 -668.82083 540.70323 518.35187 48.758263 1054.9996 -668.82083 0 12125 -668.83059 -668.83059 24.014562 28.376138 29.726982 13.940565 -668.83059 0 Loop time of 0.0382972 on 1 procs for 19 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.820832669 -668.83059189 -668.83059189 Force two-norm initial, final = 1.36366 0.0959567 Force max component initial, final = 1.15234 0.0324848 Final line search alpha, max atom move = 1.1743e-06 3.8147e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025372 | 0.025372 | 0.025372 | 0.0 | 66.25 Neigh | 0.0090132 | 0.0090132 | 0.0090132 | 0.0 | 23.53 Comm | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002457 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12125 -668.72786 -668.72786 245.71415 39.373426 77.89289 619.87612 -668.72786 0 12149 -668.73352 -668.73352 56.777223 51.891009 50.630177 67.810482 -668.73352 0 Loop time of 0.0446792 on 1 procs for 24 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 = -668.727858023 -668.733515679 -668.733515679 Force two-norm initial, final = 0.750261 0.127742 Force max component initial, final = 0.677255 0.0740779 Final line search alpha, max atom move = 4.02854e-07 2.98426e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028902 | 0.028902 | 0.028902 | 0.0 | 64.69 Neigh | 0.011187 | 0.011187 | 0.011187 | 0.0 | 25.04 Comm | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.002815 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12149 -668.62179 -668.62179 221.68517 -119.77279 101.27798 683.55033 -668.62179 0 12158 -668.62517 -668.62517 223.00803 192.30021 258.64321 218.08067 -668.62517 0 Loop time of 0.024648 on 1 procs for 9 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 = -668.62178915 -668.625166699 -668.625166699 Force two-norm initial, final = 0.815482 0.447871 Force max component initial, final = 0.74693 0.282652 Final line search alpha, max atom move = 5.50924e-08 1.5572e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017343 | 0.017343 | 0.017343 | 0.0 | 70.36 Neigh | 0.004704 | 0.004704 | 0.004704 | 0.0 | 19.08 Comm | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001676 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12158 -668.50756 -668.50756 356.43642 -88.467822 318.35722 839.41986 -668.50756 0 12200 -668.51566 -668.51566 -47.396241 -58.290407 -3.8498057 -80.04851 -668.51566 0 12212 -668.51632 -668.51632 14.745115 43.488823 -42.069929 42.816451 -668.51632 0 Loop time of 0.074101 on 1 procs for 54 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 = -668.507564229 -668.516322246 -668.516322246 Force two-norm initial, final = 1.01718 0.122774 Force max component initial, final = 0.917317 0.0475504 Final line search alpha, max atom move = 8.02243e-07 3.8147e-08 Iterations, force evaluations = 54 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048053 | 0.048053 | 0.048053 | 0.0 | 64.85 Neigh | 0.018527 | 0.018527 | 0.018527 | 0.0 | 25.00 Comm | 0.0027986 | 0.0027986 | 0.0027986 | 0.0 | 3.78 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.004647 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12212 -668.399 -668.399 188.53688 -197.85882 37.9537 725.51576 -668.399 0 12213 -668.399 -668.399 188.53688 -197.85882 37.9537 725.51576 -668.399 0 Loop time of 0.0158451 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 = -668.39899837 -668.39899837 -668.39899837 Force two-norm initial, final = 0.890845 0.890845 Force max component initial, final = 0.793037 0.793037 Final line search alpha, max atom move = 1.20256e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013479 | 0.013479 | 0.013479 | 0.0 | 85.07 Neigh | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 4.25 Comm | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001224 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12213 -668.37615 -668.37615 334.09488 -181.45093 163.92996 1019.8056 -668.37615 0 12214 -668.37615 -668.37615 334.09488 -181.45093 163.92996 1019.8056 -668.37615 0 Loop time of 0.016562 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 = -668.37615429 -668.37615429 -668.37615429 Force two-norm initial, final = 1.22174 1.22174 Force max component initial, final = 1.11472 1.11472 Final line search alpha, max atom move = 4.27766e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014071 | 0.014071 | 0.014071 | 0.0 | 84.96 Neigh | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 4.09 Comm | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001323 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12214 -668.25647 -668.25647 613.2386 -262.82041 285.6525 1816.8837 -668.25647 0 12254 -668.28338 -668.28338 60.75581 13.588022 121.19644 47.482969 -668.28338 0 Loop time of 0.0559871 on 1 procs for 40 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 = -668.256473653 -668.283378006 -668.283378006 Force two-norm initial, final = 2.15898 0.170729 Force max component initial, final = 1.98598 0.132551 Final line search alpha, max atom move = 2.00314e-07 2.65519e-08 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038989 | 0.038989 | 0.038989 | 0.0 | 69.64 Neigh | 0.011321 | 0.011321 | 0.011321 | 0.0 | 20.22 Comm | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.06 Other | | 0.003674 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12254 -668.19755 -668.19755 454.43289 216.18067 252.71367 894.40433 -668.19755 0 12283 -668.20205 -668.20205 103.71153 93.607332 79.012033 138.51523 -668.20205 0 Loop time of 0.0548902 on 1 procs for 29 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 = -668.197554584 -668.202045218 -668.202045218 Force two-norm initial, final = 1.07688 0.224316 Force max component initial, final = 0.978183 0.15147 Final line search alpha, max atom move = 1.50594e-07 2.28105e-08 Iterations, force evaluations = 29 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034141 | 0.034141 | 0.034141 | 0.0 | 62.20 Neigh | 0.015265 | 0.015265 | 0.015265 | 0.0 | 27.81 Comm | 0.0021186 | 0.0021186 | 0.0021186 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.003314 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 40 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12283 -668.13727 -668.13727 532.69568 410.00892 213.77109 974.30702 -668.13727 0 12300 -668.14286 -668.14286 110.93741 109.30394 108.27943 115.22885 -668.14286 0 12301 -668.14286 -668.14286 110.93741 109.30394 108.27943 115.22885 -668.14286 0 Loop time of 0.034656 on 1 procs for 18 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.137271282 -668.142861561 -668.142861561 Force two-norm initial, final = 1.2246 0.242238 Force max component initial, final = 1.06581 0.126035 Final line search alpha, max atom move = 1.92085e-07 2.42094e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023246 | 0.023246 | 0.023246 | 0.0 | 67.08 Neigh | 0.0079322 | 0.0079322 | 0.0079322 | 0.0 | 22.89 Comm | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 3.63 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002178 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12301 -668.09993 -668.09993 507.38737 429.28147 233.84261 859.03802 -668.09993 0 12328 -668.10718 -668.10718 247.20269 246.46081 273.99738 221.14988 -668.10718 0 Loop time of 0.0522082 on 1 procs for 27 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 = -668.099933948 -668.107180816 -668.107180816 Force two-norm initial, final = 1.12641 0.515582 Force max component initial, final = 0.939974 0.299934 Final line search alpha, max atom move = 2.76441e-08 8.29139e-09 Iterations, force evaluations = 27 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033811 | 0.033811 | 0.033811 | 0.0 | 64.76 Neigh | 0.013182 | 0.013182 | 0.013182 | 0.0 | 25.25 Comm | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.003208 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12328 -668.0826 -668.0826 561.66469 509.22886 370.57293 805.19228 -668.0826 0 12347 -668.08893 -668.08893 53.709906 65.032154 0.1700831 95.927482 -668.08893 0 Loop time of 0.048074 on 1 procs for 19 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 = -668.082603276 -668.088925581 -668.088925581 Force two-norm initial, final = 1.17289 0.185269 Force max component initial, final = 0.881264 0.104995 Final line search alpha, max atom move = 3.63322e-07 3.8147e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030678 | 0.030678 | 0.030678 | 0.0 | 63.81 Neigh | 0.012179 | 0.012179 | 0.012179 | 0.0 | 25.33 Comm | 0.0018175 | 0.0018175 | 0.0018175 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.00336 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12347 -668.07792 -668.07792 248.46854 238.46838 51.632736 455.30452 -668.07792 0 12348 -668.07792 -668.07792 248.46854 238.46838 51.632736 455.30452 -668.07792 0 Loop time of 0.015826 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 = -668.07792291 -668.07792291 -668.07792291 Force two-norm initial, final = 0.602236 0.602236 Force max component initial, final = 0.498467 0.498467 Final line search alpha, max atom move = 1.91321e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013443 | 0.013443 | 0.013443 | 0.0 | 84.94 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 4.41 Comm | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001216 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12348 -668.07504 -668.07504 311.09356 308.5587 54.935948 569.78601 -668.07504 0 12349 -668.07504 -668.07504 311.09356 308.5587 54.935948 569.78601 -668.07504 0 Loop time of 0.016 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 = -668.075041724 -668.075041724 -668.075041724 Force two-norm initial, final = 0.749486 0.749486 Force max component initial, final = 0.623801 0.623801 Final line search alpha, max atom move = 1.52881e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013588 | 0.013588 | 0.013588 | 0.0 | 84.92 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 4.31 Comm | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.06 Other | | 0.001233 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12349 -668.07976 -668.07976 231.13229 263.70318 7.2119552 422.48174 -668.07976 0 12350 -668.07976 -668.07976 231.13229 263.70318 7.2119552 422.48174 -668.07976 0 Loop time of 0.0168538 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 = -668.079755719 -668.079755719 -668.079755719 Force two-norm initial, final = 0.580123 0.580123 Force max component initial, final = 0.462533 0.462533 Final line search alpha, max atom move = 2.06185e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014325 | 0.014325 | 0.014325 | 0.0 | 85.00 Neigh | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 4.19 Comm | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.00133 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12350 -668.09237 -668.09237 19.469707 114.51971 -86.810829 30.700241 -668.09237 0 12351 -668.09237 -668.09237 19.469707 114.51971 -86.810829 30.700241 -668.09237 0 Loop time of 0.014607 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 = -668.092373838 -668.092373838 -668.092373838 Force two-norm initial, final = 0.204311 0.204311 Force max component initial, final = 0.125376 0.125376 Final line search alpha, max atom move = 1.5213e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013029 | 0.013029 | 0.013029 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.00116 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12351 -668.11412 -668.11412 -296.98375 -115.22482 -215.94009 -559.78634 -668.11412 0 12374 -668.1174 -668.1174 73.173724 109.06677 78.517036 31.937363 -668.1174 0 Loop time of 0.044673 on 1 procs for 23 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 = -668.114118225 -668.117400332 -668.117400332 Force two-norm initial, final = 0.690216 0.167937 Force max component initial, final = 0.612853 0.119379 Final line search alpha, max atom move = 2.50559e-07 2.99114e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028269 | 0.028269 | 0.028269 | 0.0 | 63.28 Neigh | 0.011978 | 0.011978 | 0.011978 | 0.0 | 26.81 Comm | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.002666 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12374 -668.15242 -668.15242 -324.01574 -178.64572 -75.012055 -718.38944 -668.15242 0 12381 -668.15461 -668.15461 205.76584 355.16413 351.78057 -89.647186 -668.15461 0 Loop time of 0.0236759 on 1 procs for 7 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.152424235 -668.1546088 -668.1546088 Force two-norm initial, final = 0.841164 0.563228 Force max component initial, final = 0.786345 0.388692 Final line search alpha, max atom move = 3.24142e-08 1.25991e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017632 | 0.017632 | 0.017632 | 0.0 | 74.47 Neigh | 0.003654 | 0.003654 | 0.003654 | 0.0 | 15.43 Comm | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.001569 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12381 -668.20663 -668.20663 -234.46131 55.351027 190.85904 -949.59398 -668.20663 0 12393 -668.21211 -668.21211 210.84957 376.21082 379.35867 -123.02079 -668.21211 0 Loop time of 0.0303202 on 1 procs for 12 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.206632616 -668.212105249 -668.212105249 Force two-norm initial, final = 1.10125 0.616394 Force max component initial, final = 1.03915 0.414964 Final line search alpha, max atom move = 2.32431e-08 9.64506e-09 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021159 | 0.021159 | 0.021159 | 0.0 | 69.78 Neigh | 0.0061734 | 0.0061734 | 0.0061734 | 0.0 | 20.36 Comm | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.001893 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12393 -668.28637 -668.28637 -224.57362 162.84421 215.14153 -1051.7066 -668.28637 0 12400 -668.29101 -668.29101 1785.6195 2273.5864 2331.7188 751.55337 -668.29101 0 12405 -668.29291 -668.29291 66.936585 17.462797 15.103468 168.24349 -668.29291 0 Loop time of 0.0338252 on 1 procs for 12 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 = -668.286373678 -668.292905479 -668.292905479 Force two-norm initial, final = 1.21861 0.250975 Force max component initial, final = 1.15051 0.184139 Final line search alpha, max atom move = 1.03582e-07 1.90735e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024569 | 0.024569 | 0.024569 | 0.0 | 72.63 Neigh | 0.005585 | 0.005585 | 0.005585 | 0.0 | 16.51 Comm | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 3.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.04 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002479 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12405 -668.38588 -668.38588 -292.98677 16.207911 -139.8325 -755.33571 -668.38588 0 12417 -668.39315 -668.39315 164.92728 21.073444 296.0866 177.62181 -668.39315 0 Loop time of 0.0310199 on 1 procs for 12 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 = -668.385876983 -668.393148722 -668.393148722 Force two-norm initial, final = 0.883068 0.421326 Force max component initial, final = 0.826061 0.323739 Final line search alpha, max atom move = 3.79226e-08 1.2277e-08 Iterations, force evaluations = 12 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023032 | 0.023032 | 0.023032 | 0.0 | 74.25 Neigh | 0.0048754 | 0.0048754 | 0.0048754 | 0.0 | 15.72 Comm | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002067 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12417 -668.49662 -668.49662 -121.59858 206.40928 153.05465 -724.25967 -668.49662 0 12435 -668.50567 -668.50567 100.57754 264.03093 6.7401641 30.961514 -668.50567 0 Loop time of 0.03773 on 1 procs for 18 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 = -668.496621698 -668.505673974 -668.505673974 Force two-norm initial, final = 0.879987 0.375137 Force max component initial, final = 0.79181 0.288528 Final line search alpha, max atom move = 5.12064e-08 1.47745e-08 Iterations, force evaluations = 18 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027662 | 0.027662 | 0.027662 | 0.0 | 73.32 Neigh | 0.0061908 | 0.0061908 | 0.0061908 | 0.0 | 16.41 Comm | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.10 Other | | 0.002558 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12435 -668.61619 -668.61619 -187.82738 476.72654 -124.76438 -915.44429 -668.61619 0 12440 -668.61684 -668.61684 294.16268 297.20445 326.86202 258.42159 -668.61684 0 Loop time of 0.020581 on 1 procs for 5 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 = -668.616186836 -668.616838056 -668.616838056 Force two-norm initial, final = 1.14934 0.585979 Force max component initial, final = 1.00052 0.357194 Final line search alpha, max atom move = 3.33246e-08 1.19033e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016414 | 0.016414 | 0.016414 | 0.0 | 79.76 Neigh | 0.0020456 | 0.0020456 | 0.0020456 | 0.0 | 9.94 Comm | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001493 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12440 -668.71496 -668.71496 -30.853025 377.35939 198.39401 -668.31248 -668.71496 0 12459 -668.73531 -668.73531 338.12892 440.35459 207.64514 366.38704 -668.73531 0 Loop time of 0.033998 on 1 procs for 19 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 = -668.714963618 -668.735305754 -668.735305754 Force two-norm initial, final = 0.95359 0.676212 Force max component initial, final = 0.730285 0.48089 Final line search alpha, max atom move = 2.02291e-08 9.72797e-09 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026297 | 0.026297 | 0.026297 | 0.0 | 77.35 Neigh | 0.004204 | 0.004204 | 0.004204 | 0.0 | 12.37 Comm | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.11 Other | | 0.002382 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12459 -668.8337 -668.8337 -80.721999 323.29239 90.304653 -655.76304 -668.8337 0 12462 -668.83396 -668.83396 243.29095 271.35372 234.26679 224.25235 -668.83396 0 Loop time of 0.0214479 on 1 procs for 3 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.833700119 -668.833962481 -668.833962481 Force two-norm initial, final = 0.866257 0.562641 Force max component initial, final = 0.716317 0.296307 Final line search alpha, max atom move = 3.21853e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017723 | 0.017723 | 0.017723 | 0.0 | 82.63 Neigh | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 6.75 Comm | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.21 Other | | 0.001613 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12462 -668.91408 -668.91408 -234.63696 -61.919181 108.61786 -750.60957 -668.91408 0 12477 -668.93773 -668.93773 -191.93593 -201.10275 -237.26544 -137.43959 -668.93773 0 Loop time of 0.0398989 on 1 procs for 15 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 = -668.914084674 -668.937728299 -668.937728299 Force two-norm initial, final = 1.01363 0.46284 Force max component initial, final = 0.81982 0.259034 Final line search alpha, max atom move = 4.83971e-08 1.25365e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029253 | 0.029253 | 0.029253 | 0.0 | 73.32 Neigh | 0.0064647 | 0.0064647 | 0.0064647 | 0.0 | 16.20 Comm | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.10 Other | | 0.002863 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12477 -669.01284 -669.01284 -722.04343 -707.65389 -341.19341 -1117.283 -669.01284 0 12500 -669.03307 -669.03307 74.243853 121.18574 182.68936 -81.143546 -669.03307 0 12524 -669.04061 -669.04061 184.73557 215.50487 137.34294 201.3589 -669.04061 0 Loop time of 0.0728569 on 1 procs for 47 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.012840166 -669.040607691 -669.040607691 Force two-norm initial, final = 1.56478 0.385033 Force max component initial, final = 1.22005 0.235213 Final line search alpha, max atom move = 5.59549e-08 1.31613e-08 Iterations, force evaluations = 47 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050603 | 0.050603 | 0.050603 | 0.0 | 69.45 Neigh | 0.014916 | 0.014916 | 0.014916 | 0.0 | 20.47 Comm | 0.002517 | 0.002517 | 0.002517 | 0.0 | 3.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.09 Other | | 0.00474 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12524 -669.10634 -669.10634 -305.6364 -359.33769 90.921082 -648.49259 -669.10634 0 12536 -669.10978 -669.10978 266.22467 385.92603 -10.381376 423.12937 -669.10978 0 Loop time of 0.0278399 on 1 procs for 12 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 = -669.106337142 -669.10977665 -669.10977665 Force two-norm initial, final = 0.845648 0.640332 Force max component initial, final = 0.707786 0.461913 Final line search alpha, max atom move = 1.85136e-08 8.55169e-09 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022746 | 0.022746 | 0.022746 | 0.0 | 81.70 Neigh | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 7.76 Comm | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002056 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12536 -669.14953 -669.14953 -94.750264 -145.45385 2.9501294 -141.74707 -669.14953 0 12547 -669.15269 -669.15269 67.18665 130.66971 -12.233657 83.1239 -669.15269 0 Loop time of 0.0252199 on 1 procs for 11 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.149529992 -669.152688878 -669.152688878 Force two-norm initial, final = 0.296798 0.235849 Force max component initial, final = 0.158714 0.142583 Final line search alpha, max atom move = 1.33771e-07 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020449 | 0.020449 | 0.020449 | 0.0 | 81.08 Neigh | 0.002111 | 0.002111 | 0.002111 | 0.0 | 8.37 Comm | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.13 Other | | 0.00186 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12547 -669.16262 -669.16262 -89.242142 -225.49931 79.285245 -121.51237 -669.16262 0 12551 -669.16279 -669.16279 149.70515 326.41335 -68.224491 190.92659 -669.16279 0 Loop time of 0.0203071 on 1 procs for 4 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 = -669.162621191 -669.162788645 -669.162788645 Force two-norm initial, final = 0.334881 0.448867 Force max component initial, final = 0.246037 0.356205 Final line search alpha, max atom move = 3.43256e-08 1.2227e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01798 | 0.01798 | 0.01798 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.13 Other | | 0.001752 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12551 -669.14405 -669.14405 235.17911 247.85399 100.45414 357.22919 -669.14405 0 12552 -669.14405 -669.14405 235.17911 247.85399 100.45414 357.22919 -669.14405 0 Loop time of 0.015862 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.144047503 -669.144047503 -669.144047503 Force two-norm initial, final = 0.51491 0.51491 Force max component initial, final = 0.389731 0.389731 Final line search alpha, max atom move = 2.447e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013455 | 0.013455 | 0.013455 | 0.0 | 84.82 Neigh | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 4.28 Comm | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001264 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12552 -669.10405 -669.10405 538.7115 426.60247 346.64925 842.88279 -669.10405 0 12559 -669.10429 -669.10429 250.00332 186.10674 171.93323 391.96999 -669.10429 0 Loop time of 0.0267889 on 1 procs for 7 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 = -669.10404716 -669.104289487 -669.104289487 Force two-norm initial, final = 1.12377 0.558476 Force max component initial, final = 0.919571 0.427615 Final line search alpha, max atom move = 2.23022e-08 9.53674e-09 Iterations, force evaluations = 7 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020557 | 0.020557 | 0.020557 | 0.0 | 76.74 Neigh | 0.0034547 | 0.0034547 | 0.0034547 | 0.0 | 12.90 Comm | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.001859 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12559 -669.05255 -669.05255 670.30816 463.14046 470.06243 1077.7216 -669.05255 0 12568 -669.05768 -669.05768 183.7121 53.157008 52.888576 445.09071 -669.05768 0 Loop time of 0.0279078 on 1 procs for 9 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 = -669.052549139 -669.057684297 -669.057684297 Force two-norm initial, final = 1.42892 0.516678 Force max component initial, final = 1.1759 0.485659 Final line search alpha, max atom move = 3.48166e-08 1.6909e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02006 | 0.02006 | 0.02006 | 0.0 | 71.88 Neigh | 0.0050323 | 0.0050323 | 0.0050323 | 0.0 | 18.03 Comm | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.001843 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12568 -669.00737 -669.00737 614.36637 282.46981 351.92135 1208.708 -669.00737 0 12569 -669.00737 -669.00737 614.36637 282.46981 351.92135 1208.708 -669.00737 0 Loop time of 0.0176039 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 = -669.007370341 -669.007370341 -669.007370341 Force two-norm initial, final = 1.42155 1.42155 Force max component initial, final = 1.31909 1.31909 Final line search alpha, max atom move = 3.61488e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01504 | 0.01504 | 0.01504 | 0.0 | 85.44 Neigh | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 4.23 Comm | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001318 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12569 -668.95898 -668.95898 988.41629 367.4401 628.50969 1969.2991 -668.95898 0 12579 -668.96571 -668.96571 -209.17401 -215.08989 -214.38693 -198.04522 -668.96571 0 Loop time of 0.0289631 on 1 procs for 10 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.958983969 -668.965707232 -668.965707232 Force two-norm initial, final = 2.31421 0.434633 Force max component initial, final = 2.14915 0.234898 Final line search alpha, max atom move = 5.31822e-08 1.24924e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020421 | 0.020421 | 0.020421 | 0.0 | 70.51 Neigh | 0.0056531 | 0.0056531 | 0.0056531 | 0.0 | 19.52 Comm | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.001891 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12579 -668.92921 -668.92921 110.01634 -202.24878 14.953738 517.34406 -668.92921 0 12589 -668.93193 -668.93193 227.3896 160.62689 217.15579 304.38612 -668.93193 0 Loop time of 0.027705 on 1 procs for 10 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 = -668.929205636 -668.931928509 -668.931928509 Force two-norm initial, final = 0.630663 0.461584 Force max component initial, final = 0.564884 0.332272 Final line search alpha, max atom move = 5.74033e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019892 | 0.019892 | 0.019892 | 0.0 | 71.80 Neigh | 0.0050929 | 0.0050929 | 0.0050929 | 0.0 | 18.38 Comm | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001769 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12589 -668.90487 -668.90487 492.11815 142.86799 384.57949 948.90698 -668.90487 0 12594 -668.90502 -668.90502 230.07529 197.96483 212.62151 279.63954 -668.90502 0 Loop time of 0.0216198 on 1 procs for 5 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 = -668.904865724 -668.905019667 -668.905019667 Force two-norm initial, final = 1.14605 0.481501 Force max component initial, final = 1.03608 0.305266 Final line search alpha, max atom move = 2.64926e-08 8.0873e-09 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017308 | 0.017308 | 0.017308 | 0.0 | 80.05 Neigh | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 9.48 Comm | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001582 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12594 -668.88852 -668.88852 443.61222 195.76297 305.41245 829.66125 -668.88852 0 12600 -668.8889 -668.8889 -303.87774 -643.95938 -529.64305 261.96921 -668.8889 0 12612 -668.89406 -668.89406 225.65909 197.8447 220.38802 258.74456 -668.89406 0 Loop time of 0.043813 on 1 procs for 18 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.888517911 -668.894064534 -668.894064534 Force two-norm initial, final = 1.02305 0.439659 Force max component initial, final = 0.905972 0.282496 Final line search alpha, max atom move = 4.89142e-08 1.38181e-08 Iterations, force evaluations = 18 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030954 | 0.030954 | 0.030954 | 0.0 | 70.65 Neigh | 0.0080194 | 0.0080194 | 0.0080194 | 0.0 | 18.30 Comm | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 3.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.003224 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12612 -668.8908 -668.8908 381.96053 237.51081 234.39743 673.97335 -668.8908 0 12613 -668.8908 -668.8908 381.96053 237.51081 234.39743 673.97335 -668.8908 0 Loop time of 0.0158789 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 = -668.890799151 -668.890799151 -668.890799151 Force two-norm initial, final = 0.830941 0.830941 Force max component initial, final = 0.736071 0.736071 Final line search alpha, max atom move = 1.29563e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013499 | 0.013499 | 0.013499 | 0.0 | 85.01 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 4.45 Comm | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001208 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12613 -668.89844 -668.89844 477.19859 306.26139 168.62437 956.71 -668.89844 0 12617 -668.89847 -668.89847 68.0628 59.174431 37.020897 107.99307 -668.89847 0 Loop time of 0.0222468 on 1 procs for 4 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 = -668.898437285 -668.898471887 -668.898471887 Force two-norm initial, final = 1.12207 0.203283 Force max component initial, final = 1.04486 0.11792 Final line search alpha, max atom move = 1.92194e-07 2.26635e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017397 | 0.017397 | 0.017397 | 0.0 | 78.20 Neigh | 0.0024619 | 0.0024619 | 0.0024619 | 0.0 | 11.07 Comm | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.001652 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12617 -668.91622 -668.91622 85.611777 121.70014 -104.87705 240.01224 -668.91622 0 12619 -668.91622 -668.91622 42.190561 75.966267 -132.41758 183.023 -668.91622 0 Loop time of 0.017767 on 1 procs for 2 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 = -668.916216526 -668.916222955 -668.916222955 Force two-norm initial, final = 0.352031 0.3036 Force max component initial, final = 0.262166 0.199917 Final line search alpha, max atom move = 9.54071e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014466 | 0.014466 | 0.014466 | 0.0 | 81.42 Neigh | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 8.02 Comm | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001305 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12619 -668.94207 -668.94207 -31.123327 77.134753 -331.8639 161.35917 -668.94207 0 12621 -668.94209 -668.94209 157.41446 178.99239 143.70297 149.54802 -668.94209 0 Loop time of 0.0180988 on 1 procs for 2 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.942066202 -668.942086024 -668.942086024 Force two-norm initial, final = 0.446523 0.344945 Force max component initial, final = 0.362502 0.195494 Final line search alpha, max atom move = 7.55021e-08 1.47602e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015325 | 0.015325 | 0.015325 | 0.0 | 84.67 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.93 Comm | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.14 Other | | 0.001493 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12621 -668.97333 -668.97333 -19.486772 51.418467 -88.611323 -21.267462 -668.97333 0 12629 -668.97538 -668.97538 108.71451 205.52785 16.323785 104.2919 -668.97538 0 Loop time of 0.0230069 on 1 procs for 8 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.973332757 -668.975377373 -668.975377373 Force two-norm initial, final = 0.252117 0.273645 Force max component initial, final = 0.0967857 0.224488 Final line search alpha, max atom move = 1.4494e-07 3.25373e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02026 | 0.02026 | 0.02026 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.13 Other | | 0.002011 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12629 -669.00997 -669.00997 -167.69028 -79.916943 -227.71279 -195.4411 -669.00997 0 12639 -669.01089 -669.01089 56.637233 35.864508 59.397993 74.649196 -669.01089 0 Loop time of 0.0243201 on 1 procs for 10 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 = -669.009971728 -669.010891842 -669.010891842 Force two-norm initial, final = 0.364074 0.136051 Force max component initial, final = 0.248705 0.0815278 Final line search alpha, max atom move = 4.54239e-07 3.70331e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018957 | 0.018957 | 0.018957 | 0.0 | 77.95 Neigh | 0.0028253 | 0.0028253 | 0.0028253 | 0.0 | 11.62 Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.001693 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12639 -669.04472 -669.04472 -249.54086 -317.31235 -161.70917 -269.60107 -669.04472 0 12641 -669.04477 -669.04477 12.418926 -42.572494 86.845606 -7.0163341 -669.04477 0 Loop time of 0.015197 on 1 procs for 2 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.044717635 -669.044769509 -669.044769509 Force two-norm initial, final = 0.498998 0.149293 Force max component initial, final = 0.346532 0.0948357 Final line search alpha, max atom move = 4.33401e-07 4.11019e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012848 | 0.012848 | 0.012848 | 0.0 | 84.54 Neigh | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 4.92 Comm | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001146 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12641 -669.07074 -669.07074 -208.83007 -276.6235 -73.0422 -276.82453 -669.07074 0 12663 -669.07269 -669.07269 34.390924 5.2944512 49.469839 48.408482 -669.07269 0 Loop time of 0.0354309 on 1 procs for 22 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 = -669.070744702 -669.072691392 -669.072691392 Force two-norm initial, final = 0.476929 0.0833314 Force max component initial, final = 0.302287 0.0540115 Final line search alpha, max atom move = 1.41255e-06 7.62939e-08 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028817 | 0.028817 | 0.028817 | 0.0 | 81.33 Neigh | 0.0027351 | 0.0027351 | 0.0027351 | 0.0 | 7.72 Comm | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002745 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12663 -669.0846 -669.0846 -2.4706723 71.171625 -41.981685 -36.601956 -669.0846 0 12666 -669.0846 -669.0846 -40.860528 -56.941537 -33.814474 -31.825572 -669.0846 0 Loop time of 0.017369 on 1 procs for 3 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 = -669.084598716 -669.084603522 -669.084603522 Force two-norm initial, final = 0.10608 0.0889833 Force max component initial, final = 0.0777093 0.0621686 Final line search alpha, max atom move = 1.13007e-06 7.02549e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014126 | 0.014126 | 0.014126 | 0.0 | 81.33 Neigh | 0.001343 | 0.001343 | 0.001343 | 0.0 | 7.73 Comm | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001342 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12666 -669.07429 -669.07429 117.22422 293.33166 -48.745993 107.08699 -669.07429 0 12669 -669.0743 -669.0743 74.209227 238.83059 -81.419526 65.216617 -669.0743 0 Loop time of 0.026195 on 1 procs for 3 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.074294021 -669.074298651 -669.074298651 Force two-norm initial, final = 0.348423 0.288602 Force max component initial, final = 0.320281 0.260773 Final line search alpha, max atom move = 1.46284e-07 3.8147e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022866 | 0.022866 | 0.022866 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002567 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12669 -669.03809 -669.03809 370.53038 745.91958 -37.572684 403.24425 -669.03809 0 12670 -669.03809 -669.03809 370.53038 745.91958 -37.572684 403.24425 -669.03809 0 Loop time of 0.0154309 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 = -669.038087192 -669.038087192 -669.038087192 Force two-norm initial, final = 0.942639 0.942639 Force max component initial, final = 0.814461 0.814461 Final line search alpha, max atom move = 1.17093e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013693 | 0.013693 | 0.013693 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001297 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12670 -668.97561 -668.97561 730.48089 1253.9583 39.933895 897.55051 -668.97561 0 12684 -668.98163 -668.98163 219.95961 159.261 301.46139 199.15643 -668.98163 0 Loop time of 0.0251319 on 1 procs for 14 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 = -668.975607045 -668.981630176 -668.981630176 Force two-norm initial, final = 1.7244 0.435922 Force max component initial, final = 1.36918 0.329384 Final line search alpha, max atom move = 5.91288e-08 1.94761e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020938 | 0.020938 | 0.020938 | 0.0 | 83.31 Neigh | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 5.77 Comm | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.001981 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12684 -668.90183 -668.90183 579.24475 550.57988 400.2505 786.90388 -668.90183 0 12685 -668.90183 -668.90183 579.24475 550.57988 400.2505 786.90388 -668.90183 0 Loop time of 0.018132 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 = -668.901830691 -668.901830691 -668.901830691 Force two-norm initial, final = 1.16458 1.16458 Force max component initial, final = 0.859411 0.859411 Final line search alpha, max atom move = 5.54842e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015364 | 0.015364 | 0.015364 | 0.0 | 84.73 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 3.84 Comm | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001509 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12685 -668.80061 -668.80061 891.08616 747.50047 486.68237 1439.0756 -668.80061 0 12694 -668.81146 -668.81146 90.94044 112.63214 126.87857 33.310605 -668.81146 0 Loop time of 0.03388 on 1 procs for 9 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 = -668.80060943 -668.811458515 -668.811458515 Force two-norm initial, final = 1.92157 0.296178 Force max component initial, final = 1.57167 0.138634 Final line search alpha, max atom move = 7.67094e-08 1.06346e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023516 | 0.023516 | 0.023516 | 0.0 | 69.41 Neigh | 0.0066438 | 0.0066438 | 0.0066438 | 0.0 | 19.61 Comm | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.15 Other | | 0.002476 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12694 -668.70452 -668.70452 336.3041 105.08536 219.60299 684.22393 -668.70452 0 12700 -668.71002 -668.71002 -578.22105 -218.25804 -1193.5229 -322.88223 -668.71002 0 12723 -668.71353 -668.71353 79.18228 79.015899 -28.194032 186.72497 -668.71353 0 Loop time of 0.0463378 on 1 procs for 29 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.704516748 -668.713534669 -668.713534669 Force two-norm initial, final = 0.83844 0.24525 Force max component initial, final = 0.747561 0.204005 Final line search alpha, max atom move = 1.53541e-07 3.1323e-08 Iterations, force evaluations = 29 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033808 | 0.033808 | 0.033808 | 0.0 | 72.96 Neigh | 0.0075333 | 0.0075333 | 0.0075333 | 0.0 | 16.26 Comm | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 3.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003317 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12723 -668.59819 -668.59819 271.15239 -108.31459 67.284412 854.48734 -668.59819 0 12754 -668.60368 -668.60368 57.770077 62.769353 62.263831 48.277046 -668.60368 0 Loop time of 0.0560141 on 1 procs for 31 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 = -668.598191565 -668.603682779 -668.603682779 Force two-norm initial, final = 0.992658 0.123557 Force max component initial, final = 0.933767 0.0686209 Final line search alpha, max atom move = 5.95169e-07 4.0841e-08 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033779 | 0.033779 | 0.033779 | 0.0 | 60.30 Neigh | 0.016463 | 0.016463 | 0.016463 | 0.0 | 29.39 Comm | 0.0022867 | 0.0022867 | 0.0022867 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.07 Other | | 0.003445 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 45 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12754 -668.48419 -668.48419 220.81418 -222.5375 163.86623 721.11381 -668.48419 0 12763 -668.4874 -668.4874 420.59485 301.829 436.74256 523.21298 -668.4874 0 Loop time of 0.028002 on 1 procs for 9 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 = -668.484190481 -668.487399641 -668.487399641 Force two-norm initial, final = 0.889998 0.825693 Force max component initial, final = 0.788149 0.57172 Final line search alpha, max atom move = 1.08768e-08 6.21849e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020371 | 0.020371 | 0.020371 | 0.0 | 72.75 Neigh | 0.0048003 | 0.0048003 | 0.0048003 | 0.0 | 17.14 Comm | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.001871 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12763 -668.36864 -668.36864 613.28909 64.666978 548.49773 1226.7026 -668.36864 0 12800 -668.37721 -668.37721 -53.285902 -0.26639068 359.03878 -518.63009 -668.37721 0 12817 -668.37859 -668.37859 55.241156 35.443671 55.837838 74.441958 -668.37859 0 Loop time of 0.0744479 on 1 procs for 54 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 = -668.368637078 -668.378590663 -668.378590663 Force two-norm initial, final = 1.49444 0.119906 Force max component initial, final = 1.34074 0.081348 Final line search alpha, max atom move = 6.02813e-07 4.90377e-08 Iterations, force evaluations = 54 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048469 | 0.048469 | 0.048469 | 0.0 | 65.10 Neigh | 0.017812 | 0.017812 | 0.017812 | 0.0 | 23.93 Comm | 0.0027835 | 0.0027835 | 0.0027835 | 0.0 | 3.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.09 Other | | 0.005302 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12817 -668.36396 -668.36396 183.17016 52.526104 195.54805 301.43632 -668.36396 0 12818 -668.36396 -668.36396 183.17016 52.526104 195.54805 301.43632 -668.36396 0 Loop time of 0.0160692 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 = -668.363959323 -668.363959323 -668.363959323 Force two-norm initial, final = 0.407737 0.407737 Force max component initial, final = 0.329576 0.329576 Final line search alpha, max atom move = 5.78728e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013525 | 0.013525 | 0.013525 | 0.0 | 84.16 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 4.44 Comm | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001321 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12818 -668.25506 -668.25506 482.31114 16.989728 324.86497 1105.0787 -668.25506 0 12835 -668.26205 -668.26205 56.510053 -28.990613 116.33467 82.186106 -668.26205 0 Loop time of 0.036818 on 1 procs for 17 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 = -668.255063314 -668.262051148 -668.262051148 Force two-norm initial, final = 1.31586 0.205471 Force max component initial, final = 1.20824 0.127235 Final line search alpha, max atom move = 1.58505e-07 2.01674e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023904 | 0.023904 | 0.023904 | 0.0 | 64.92 Neigh | 0.0092578 | 0.0092578 | 0.0092578 | 0.0 | 25.14 Comm | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Other | | 0.002261 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 26 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12835 -668.17243 -668.17243 453.46287 171.96817 249.69854 938.7219 -668.17243 0 12873 -668.18582 -668.18582 197.64161 176.80325 214.67895 201.44264 -668.18582 0 Loop time of 0.055655 on 1 procs for 38 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 = -668.172428756 -668.185820561 -668.185820561 Force two-norm initial, final = 1.15002 0.392114 Force max component initial, final = 1.02664 0.234873 Final line search alpha, max atom move = 4.58334e-08 1.07651e-08 Iterations, force evaluations = 38 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037553 | 0.037553 | 0.037553 | 0.0 | 67.47 Neigh | 0.012574 | 0.012574 | 0.012574 | 0.0 | 22.59 Comm | 0.0020208 | 0.0020208 | 0.0020208 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.08 Other | | 0.003463 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 35 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12873 -668.12405 -668.12405 630.10218 499.1069 345.62521 1045.5744 -668.12405 0 12900 -668.13263 -668.13263 -99.349672 -233.4814 -11.496314 -53.071297 -668.13263 0 12927 -668.13832 -668.13832 206.68188 346.79454 87.101795 186.1493 -668.13832 0 Loop time of 0.0785942 on 1 procs for 54 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 = -668.124049517 -668.138319745 -668.138319745 Force two-norm initial, final = 1.36367 0.500113 Force max component initial, final = 1.14385 0.379589 Final line search alpha, max atom move = 2.51239e-08 9.53674e-09 Iterations, force evaluations = 54 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05245 | 0.05245 | 0.05245 | 0.0 | 66.74 Neigh | 0.018369 | 0.018369 | 0.018369 | 0.0 | 23.37 Comm | 0.0028472 | 0.0028472 | 0.0028472 | 0.0 | 3.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.07 Other | | 0.004852 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12927 -668.10433 -668.10433 596.47814 661.09562 201.67299 926.6658 -668.10433 0 12941 -668.10944 -668.10944 251.77884 110.85751 363.9833 280.49571 -668.10944 0 Loop time of 0.0351379 on 1 procs for 14 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 = -668.104332181 -668.109439767 -668.109439767 Force two-norm initial, final = 1.31634 0.525468 Force max component initial, final = 1.01421 0.398576 Final line search alpha, max atom move = 2.3927e-08 9.53674e-09 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025218 | 0.025218 | 0.025218 | 0.0 | 71.77 Neigh | 0.0061986 | 0.0061986 | 0.0061986 | 0.0 | 17.64 Comm | 0.001256 | 0.001256 | 0.001256 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002434 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12941 -668.09173 -668.09173 556.13451 369.59163 451.92899 846.88291 -668.09173 0 12943 -668.09174 -668.09174 186.92636 17.924298 90.717982 452.13679 -668.09174 0 Loop time of 0.017509 on 1 procs for 2 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 = -668.091730382 -668.091737719 -668.091737719 Force two-norm initial, final = 1.1477 0.552383 Force max component initial, final = 0.927096 0.494994 Final line search alpha, max atom move = 3.85328e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014282 | 0.014282 | 0.014282 | 0.0 | 81.57 Neigh | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 7.80 Comm | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.06 Other | | 0.001298 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12943 -668.08278 -668.08278 384.21176 198.79462 141.94417 811.89648 -668.08278 0 12944 -668.08278 -668.08278 384.21176 198.79462 141.94417 811.89648 -668.08278 0 Loop time of 0.019805 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 = -668.082775366 -668.082775366 -668.082775366 Force two-norm initial, final = 0.98222 0.98222 Force max component initial, final = 0.888914 0.888914 Final line search alpha, max atom move = 1.07285e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016716 | 0.016716 | 0.016716 | 0.0 | 84.41 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 3.41 Comm | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001815 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12944 -668.0807 -668.0807 441.0885 265.69079 143.30116 914.27355 -668.0807 0 12945 -668.0807 -668.0807 441.0885 265.69079 143.30116 914.27355 -668.0807 0 Loop time of 0.018512 on 1 procs for 1 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.080696302 -668.080696302 -668.080696302 Force two-norm initial, final = 1.11044 1.11044 Force max component initial, final = 1.001 1.001 Final line search alpha, max atom move = 9.52719e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015676 | 0.015676 | 0.015676 | 0.0 | 84.68 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 3.73 Comm | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001604 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12945 -668.08482 -668.08482 344.47663 204.07904 90.458523 738.89234 -668.08482 0 12946 -668.08482 -668.08482 344.47663 204.07904 90.458523 738.89234 -668.08482 0 Loop time of 0.0169568 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 = -668.08481942 -668.08481942 -668.08481942 Force two-norm initial, final = 0.8969 0.8969 Force max component initial, final = 0.808985 0.808985 Final line search alpha, max atom move = 1.17885e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014397 | 0.014397 | 0.014397 | 0.0 | 84.90 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 4.07 Comm | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001364 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12946 -668.0958 -668.0958 113.25167 32.767578 -8.7374138 315.72485 -668.0958 0 12947 -668.0958 -668.0958 113.25167 32.767578 -8.7374138 315.72485 -668.0958 0 Loop time of 0.0154059 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.095803609 -668.095803609 -668.095803609 Force two-norm initial, final = 0.394822 0.394822 Force max component initial, final = 0.345675 0.345675 Final line search alpha, max atom move = 5.51775e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013103 | 0.013103 | 0.013103 | 0.0 | 85.05 Neigh | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 4.55 Comm | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.00115 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12947 -668.11545 -668.11545 -218.34786 -213.32344 -139.40706 -302.31306 -668.11545 0 12957 -668.11585 -668.11585 139.21475 31.335484 210.02316 176.28561 -668.11585 0 Loop time of 0.0271828 on 1 procs for 10 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.115449645 -668.115849524 -668.115849524 Force two-norm initial, final = 0.439967 0.305324 Force max component initial, final = 0.330991 0.229924 Final line search alpha, max atom move = 9.8498e-08 2.26471e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021317 | 0.021317 | 0.021317 | 0.0 | 78.42 Neigh | 0.002928 | 0.002928 | 0.002928 | 0.0 | 10.77 Comm | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002005 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12957 -668.1468 -668.1468 -258.05303 -258.40986 62.380449 -578.12969 -668.1468 0 12972 -668.14966 -668.14966 34.767831 -6.6551947 43.912206 67.046483 -668.14966 0 Loop time of 0.0308099 on 1 procs for 15 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.146797037 -668.149658904 -668.149658904 Force two-norm initial, final = 0.730032 0.105589 Force max component initial, final = 0.632887 0.0734051 Final line search alpha, max atom move = 6.15893e-07 4.52097e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022902 | 0.022902 | 0.022902 | 0.0 | 74.33 Neigh | 0.0047345 | 0.0047345 | 0.0047345 | 0.0 | 15.37 Comm | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.0021 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12972 -668.19962 -668.19962 -410.30595 -308.84165 -115.88958 -806.18661 -668.19962 0 12982 -668.2031 -668.2031 66.252558 72.079577 71.476395 55.201703 -668.2031 0 Loop time of 0.0314331 on 1 procs for 10 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 = -668.199624739 -668.203102928 -668.203102928 Force two-norm initial, final = 0.98558 0.180325 Force max component initial, final = 0.882344 0.0788687 Final line search alpha, max atom move = 1.73984e-07 1.37219e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023389 | 0.023389 | 0.023389 | 0.0 | 74.41 Neigh | 0.0047483 | 0.0047483 | 0.0047483 | 0.0 | 15.11 Comm | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.00221 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12982 -668.27207 -668.27207 -367.07985 -144.11958 -90.783957 -866.33601 -668.27207 0 12992 -668.28019 -668.28019 70.739823 -63.828451 -12.012306 288.06023 -668.28019 0 Loop time of 0.0340438 on 1 procs for 10 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 = -668.272066418 -668.280190564 -668.280190564 Force two-norm initial, final = 1.02238 0.373413 Force max component initial, final = 0.947913 0.315282 Final line search alpha, max atom move = 4.44793e-08 1.40235e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022715 | 0.022715 | 0.022715 | 0.0 | 66.72 Neigh | 0.0078769 | 0.0078769 | 0.0078769 | 0.0 | 23.14 Comm | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.00217 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12992 -668.36815 -668.36815 -295.35199 -74.908396 -177.63547 -633.5121 -668.36815 0 13000 -668.37838 -668.37838 387.99294 474.38513 485.09582 204.49787 -668.37838 0 13002 -668.3784 -668.3784 323.88485 397.47945 406.67858 167.49652 -668.3784 0 Loop time of 0.0279639 on 1 procs for 10 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.368147349 -668.37839503 -668.37839503 Force two-norm initial, final = 0.794888 0.687083 Force max component initial, final = 0.69293 0.444684 Final line search alpha, max atom move = 2.14461e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020977 | 0.020977 | 0.020977 | 0.0 | 75.01 Neigh | 0.0041401 | 0.0041401 | 0.0041401 | 0.0 | 14.81 Comm | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 3.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.001878 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13002 -668.47946 -668.47946 22.660829 577.91192 236.98186 -746.91128 -668.47946 0 13034 -668.49861 -668.49861 308.43231 63.808312 406.14428 455.34435 -668.49861 0 Loop time of 0.052485 on 1 procs for 32 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 = -668.479461632 -668.498612267 -668.498612267 Force two-norm initial, final = 1.09934 0.679067 Force max component initial, final = 0.816615 0.498129 Final line search alpha, max atom move = 2.05527e-08 1.02379e-08 Iterations, force evaluations = 32 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037631 | 0.037631 | 0.037631 | 0.0 | 71.70 Neigh | 0.009371 | 0.009371 | 0.009371 | 0.0 | 17.85 Comm | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.00358 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 25 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13034 -668.60748 -668.60748 3.8445782 275.39291 240.59392 -504.4531 -668.60748 0 13066 -668.61596 -668.61596 35.093741 50.914339 52.629278 1.7376049 -668.61596 0 Loop time of 0.0447459 on 1 procs for 32 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 = -668.607482193 -668.615962519 -668.615962519 Force two-norm initial, final = 0.725721 0.129784 Force max component initial, final = 0.551319 0.0575048 Final line search alpha, max atom move = 7.53898e-07 4.33528e-08 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035615 | 0.035615 | 0.035615 | 0.0 | 79.59 Neigh | 0.0044324 | 0.0044324 | 0.0044324 | 0.0 | 9.91 Comm | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.003276 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13066 -668.72119 -668.72119 -328.04693 132.33261 -112.40392 -1004.0695 -668.72119 0 13083 -668.7291 -668.7291 74.665507 106.82887 -101.56247 218.73013 -668.7291 0 Loop time of 0.0343361 on 1 procs for 17 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 = -668.721188758 -668.729097127 -668.729097127 Force two-norm initial, final = 1.17015 0.333388 Force max component initial, final = 1.09719 0.239115 Final line search alpha, max atom move = 9.36375e-08 2.23901e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024638 | 0.024638 | 0.024638 | 0.0 | 71.76 Neigh | 0.0063095 | 0.0063095 | 0.0063095 | 0.0 | 18.38 Comm | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002211 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13083 -668.83216 -668.83216 -380.75556 -15.872688 -265.62681 -860.76717 -668.83216 0 13100 -668.83783 -668.83783 -27.232248 127.87103 -33.766988 -175.80078 -668.83783 0 13116 -668.84189 -668.84189 110.40557 194.79565 271.57905 -135.15799 -668.84189 0 Loop time of 0.0620131 on 1 procs for 33 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 = -668.832159582 -668.841889205 -668.841889205 Force two-norm initial, final = 1.01442 0.418679 Force max component initial, final = 0.940314 0.296632 Final line search alpha, max atom move = 6.43002e-08 1.90735e-08 Iterations, force evaluations = 33 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040146 | 0.040146 | 0.040146 | 0.0 | 64.74 Neigh | 0.015742 | 0.015742 | 0.015742 | 0.0 | 25.38 Comm | 0.0022926 | 0.0022926 | 0.0022926 | 0.0 | 3.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.003768 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 43 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13116 -668.93662 -668.93662 -424.22247 -148.56563 111.71339 -1235.8152 -668.93662 0 13141 -668.95261 -668.95261 405.55784 564.60042 229.21141 422.86168 -668.95261 0 Loop time of 0.049413 on 1 procs for 25 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 = -668.936618238 -668.952609955 -668.952609955 Force two-norm initial, final = 1.39737 0.831462 Force max component initial, final = 1.34963 0.616249 Final line search alpha, max atom move = 9.13186e-09 5.6275e-09 Iterations, force evaluations = 25 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0346 | 0.0346 | 0.0346 | 0.0 | 70.02 Neigh | 0.0097597 | 0.0097597 | 0.0097597 | 0.0 | 19.75 Comm | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.14 Other | | 0.003308 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13141 -669.04464 -669.04464 -181.74316 40.725592 98.115908 -684.07099 -669.04464 0 13144 -669.04487 -669.04487 218.53778 267.03012 280.21914 108.36407 -669.04487 0 Loop time of 0.020988 on 1 procs for 3 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 = -669.044644085 -669.044866576 -669.044866576 Force two-norm initial, final = 0.82101 0.542936 Force max component initial, final = 0.746698 0.305798 Final line search alpha, max atom move = 3.11864e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017212 | 0.017212 | 0.017212 | 0.0 | 82.01 Neigh | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 7.37 Comm | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.07 Other | | 0.00161 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13144 -669.11113 -669.11113 -331.78379 -362.75944 165.32088 -797.91281 -669.11113 0 13154 -669.12142 -669.12142 139.99835 141.18859 262.92453 15.881924 -669.12142 0 Loop time of 0.0248771 on 1 procs for 10 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 = -669.111128725 -669.121421526 -669.121421526 Force two-norm initial, final = 1.1112 0.378641 Force max component initial, final = 0.870834 0.28684 Final line search alpha, max atom move = 6.3771e-08 1.8292e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019453 | 0.019453 | 0.019453 | 0.0 | 78.20 Neigh | 0.0028818 | 0.0028818 | 0.0028818 | 0.0 | 11.58 Comm | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.07 Other | | 0.001744 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13154 -669.16471 -669.16471 -271.82949 -439.55069 226.53931 -602.47709 -669.16471 0 13167 -669.17071 -669.17071 227.22333 260.53825 190.72595 230.4058 -669.17071 0 Loop time of 0.030498 on 1 procs for 13 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.16470847 -669.170710117 -669.170710117 Force two-norm initial, final = 0.913226 0.464494 Force max component initial, final = 0.657398 0.284285 Final line search alpha, max atom move = 3.35464e-08 9.53674e-09 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022624 | 0.022624 | 0.022624 | 0.0 | 74.18 Neigh | 0.0047729 | 0.0047729 | 0.0047729 | 0.0 | 15.65 Comm | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002063 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13167 -669.18541 -669.18541 47.437558 -112.19582 265.89677 -11.388272 -669.18541 0 13170 -669.18547 -669.18547 211.58045 216.58119 201.78446 216.3757 -669.18547 0 Loop time of 0.0218349 on 1 procs for 3 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.185405916 -669.185473934 -669.185473934 Force two-norm initial, final = 0.368133 0.442878 Force max component initial, final = 0.290074 0.236295 Final line search alpha, max atom move = 3.82621e-08 9.04112e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019239 | 0.019239 | 0.019239 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.001967 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13170 -669.17052 -669.17052 312.33911 169.93819 387.1205 379.95865 -669.17052 0 13171 -669.17052 -669.17052 312.33911 169.93819 387.1205 379.95865 -669.17052 0 Loop time of 0.0156031 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.170519616 -669.170519616 -669.170519616 Force two-norm initial, final = 0.643951 0.643951 Force max component initial, final = 0.422296 0.422296 Final line search alpha, max atom move = 2.25831e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013223 | 0.013223 | 0.013223 | 0.0 | 84.75 Neigh | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 4.47 Comm | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001226 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13171 -669.13356 -669.13356 651.90734 404.17183 670.89335 880.65684 -669.13356 0 13183 -669.13374 -669.13374 164.35402 118.27321 151.26058 223.52828 -669.13374 0 Loop time of 0.042099 on 1 procs for 12 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.133555543 -669.133740958 -669.133740958 Force two-norm initial, final = 1.29997 0.372039 Force max component initial, final = 0.960677 0.243839 Final line search alpha, max atom move = 7.82215e-08 1.90735e-08 Iterations, force evaluations = 12 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030189 | 0.030189 | 0.030189 | 0.0 | 71.71 Neigh | 0.0074039 | 0.0074039 | 0.0074039 | 0.0 | 17.59 Comm | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.003018 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13183 -669.08448 -669.08448 618.70264 438.3842 491.43779 926.28592 -669.08448 0 13200 -669.09013 -669.09013 324.23407 -134.25795 303.25682 803.70334 -669.09013 0 13207 -669.09038 -669.09038 116.45918 41.236959 25.524136 282.61644 -669.09038 0 Loop time of 0.0514882 on 1 procs for 24 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.084484219 -669.09038022 -669.09038022 Force two-norm initial, final = 1.27813 0.326469 Force max component initial, final = 1.01063 0.308364 Final line search alpha, max atom move = 5.70474e-08 1.75914e-08 Iterations, force evaluations = 24 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035524 | 0.035524 | 0.035524 | 0.0 | 69.00 Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 20.88 Comm | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 3.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.003325 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13207 -669.04045 -669.04045 571.33653 282.25721 368.05158 1063.7008 -669.04045 0 13208 -669.04045 -669.04045 571.33653 282.25721 368.05158 1063.7008 -669.04045 0 Loop time of 0.0179281 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 = -669.040449652 -669.040449652 -669.040449652 Force two-norm initial, final = 1.28101 1.28101 Force max component initial, final = 1.16079 1.16079 Final line search alpha, max atom move = 4.10788e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015302 | 0.015302 | 0.015302 | 0.0 | 85.35 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 3.93 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.0014 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13208 -668.99228 -668.99228 960.35804 366.23985 675.52675 1839.3075 -668.99228 0 13218 -668.99828 -668.99828 172.07248 100.31772 135.34632 280.55341 -668.99828 0 Loop time of 0.033463 on 1 procs for 10 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 = -668.992283586 -668.998277826 -668.998277826 Force two-norm initial, final = 2.20187 0.401552 Force max component initial, final = 2.00718 0.306065 Final line search alpha, max atom move = 6.23184e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023317 | 0.023317 | 0.023317 | 0.0 | 69.68 Neigh | 0.0065691 | 0.0065691 | 0.0065691 | 0.0 | 19.63 Comm | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002365 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13218 -668.96108 -668.96108 501.8829 107.39549 384.04136 1014.2118 -668.96108 0 13219 -668.96108 -668.96108 501.8829 107.39549 384.04136 1014.2118 -668.96108 0 Loop time of 0.0220211 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 = -668.961078404 -668.961078404 -668.961078404 Force two-norm initial, final = 1.20601 1.20601 Force max component initial, final = 1.10717 1.10717 Final line search alpha, max atom move = 4.30681e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018501 | 0.018501 | 0.018501 | 0.0 | 84.02 Neigh | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 4.42 Comm | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001885 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13219 -668.93221 -668.93221 772.50935 80.140224 558.513 1678.8748 -668.93221 0 13228 -668.93893 -668.93893 44.959431 76.597472 63.298324 -5.0175029 -668.93893 0 Loop time of 0.0317998 on 1 procs for 9 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.932207519 -668.938930926 -668.938930926 Force two-norm initial, final = 1.95197 0.205398 Force max component initial, final = 1.83275 0.0836757 Final line search alpha, max atom move = 1.6525e-07 1.38274e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023272 | 0.023272 | 0.023272 | 0.0 | 73.18 Neigh | 0.0050051 | 0.0050051 | 0.0050051 | 0.0 | 15.74 Comm | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002424 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13228 -668.92437 -668.92437 261.38146 81.52495 159.33477 543.28467 -668.92437 0 13229 -668.92437 -668.92437 261.38146 81.52495 159.33477 543.28467 -668.92437 0 Loop time of 0.016536 on 1 procs for 1 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.924367534 -668.924367534 -668.924367534 Force two-norm initial, final = 0.650387 0.650387 Force max component initial, final = 0.593286 0.593286 Final line search alpha, max atom move = 1.60744e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0141 | 0.0141 | 0.0141 | 0.0 | 85.27 Neigh | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 4.07 Comm | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001266 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13229 -668.92081 -668.92081 421.84832 122.83497 168.92585 973.78413 -668.92081 0 13238 -668.92352 -668.92352 203.87591 160.92207 175.42129 275.28437 -668.92352 0 Loop time of 0.0327809 on 1 procs for 9 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 = -668.920807266 -668.923522072 -668.923522072 Force two-norm initial, final = 1.10545 0.431183 Force max component initial, final = 1.06341 0.300544 Final line search alpha, max atom move = 3.67046e-08 1.10314e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022643 | 0.022643 | 0.022643 | 0.0 | 69.07 Neigh | 0.0065598 | 0.0065598 | 0.0065598 | 0.0 | 20.01 Comm | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002333 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13238 -668.93127 -668.93127 297.97444 231.2654 101.17296 561.48494 -668.93127 0 13239 -668.93127 -668.93127 297.97444 231.2654 101.17296 561.48494 -668.93127 0 Loop time of 0.0186548 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 = -668.931272824 -668.931272824 -668.931272824 Force two-norm initial, final = 0.699832 0.699832 Force max component initial, final = 0.613231 0.613231 Final line search alpha, max atom move = 1.55516e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015783 | 0.015783 | 0.015783 | 0.0 | 84.61 Neigh | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 3.67 Comm | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001574 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13239 -668.94864 -668.94864 311.76297 291.97582 -54.283922 697.59701 -668.94864 0 13242 -668.94871 -668.94871 110.20223 133.47718 144.3434 52.786107 -668.94871 0 Loop time of 0.0235879 on 1 procs for 3 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 = -668.948639794 -668.948706605 -668.948706605 Force two-norm initial, final = 0.858277 0.315066 Force max component initial, final = 0.761887 0.157699 Final line search alpha, max atom move = 1.17425e-07 1.85178e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018615 | 0.018615 | 0.018615 | 0.0 | 78.92 Neigh | 0.0022726 | 0.0022726 | 0.0022726 | 0.0 | 9.63 Comm | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001922 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13242 -668.97369 -668.97369 19.024122 117.94495 -83.994849 23.122263 -668.97369 0 13254 -668.97745 -668.97745 50.474244 61.845336 37.133043 52.444354 -668.97745 0 Loop time of 0.0265419 on 1 procs for 12 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 = -668.973689486 -668.977448568 -668.977448568 Force two-norm initial, final = 0.312669 0.152579 Force max component initial, final = 0.128825 0.0675457 Final line search alpha, max atom move = 3.0131e-07 2.03522e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022837 | 0.022837 | 0.022837 | 0.0 | 86.04 Neigh | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 2.74 Comm | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002174 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13254 -669.00755 -669.00755 -154.65897 -95.676046 -233.74606 -134.55482 -669.00755 0 13256 -669.00757 -669.00757 66.672527 113.37207 7.1998266 79.445684 -669.00757 0 Loop time of 0.0157251 on 1 procs for 2 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.007546798 -669.00756972 -669.00756972 Force two-norm initial, final = 0.362057 0.237196 Force max component initial, final = 0.255306 0.123821 Final line search alpha, max atom move = 2.10331e-07 2.60434e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014028 | 0.014028 | 0.014028 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001241 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13256 -669.03865 -669.03865 -246.89432 -224.88424 -280.15364 -235.64509 -669.03865 0 13265 -669.04161 -669.04161 -12.016278 -2.3973789 -51.053725 17.402271 -669.04161 0 Loop time of 0.0256622 on 1 procs for 9 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.0386543 -669.041606593 -669.041606593 Force two-norm initial, final = 0.555187 0.0996687 Force max component initial, final = 0.305969 0.0557526 Final line search alpha, max atom move = 6.72324e-07 3.74838e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020666 | 0.020666 | 0.020666 | 0.0 | 80.53 Neigh | 0.002115 | 0.002115 | 0.002115 | 0.0 | 8.24 Comm | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.002022 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13265 -669.07196 -669.07196 -351.86194 -405.82749 -315.95941 -333.79893 -669.07196 0 13272 -669.07324 -669.07324 111.42447 27.757534 98.480017 208.03585 -669.07324 0 Loop time of 0.0200198 on 1 procs for 7 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.071956918 -669.073242491 -669.073242491 Force two-norm initial, final = 0.688565 0.260485 Force max component initial, final = 0.443176 0.227163 Final line search alpha, max atom move = 1.27948e-07 2.9065e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015875 | 0.015875 | 0.015875 | 0.0 | 79.30 Neigh | 0.002044 | 0.002044 | 0.002044 | 0.0 | 10.21 Comm | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001441 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13272 -669.09579 -669.09579 -118.00211 -215.57617 -95.499098 -42.931071 -669.09579 0 13274 -669.09582 -669.09582 44.212639 -30.156156 63.839865 98.954207 -669.09582 0 Loop time of 0.018204 on 1 procs for 2 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.095791419 -669.095822133 -669.095822133 Force two-norm initial, final = 0.277797 0.162288 Force max component initial, final = 0.235371 0.108035 Final line search alpha, max atom move = 3.78995e-07 4.09447e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015422 | 0.015422 | 0.015422 | 0.0 | 84.72 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 3.72 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001543 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13274 -669.10134 -669.10134 33.218315 54.752734 -18.678125 63.580338 -669.10134 0 13275 -669.10134 -669.10134 33.218315 54.752734 -18.678125 63.580338 -669.10134 0 Loop time of 0.0164771 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 = -669.101338078 -669.101338078 -669.101338078 Force two-norm initial, final = 0.139917 0.139917 Force max component initial, final = 0.0694145 0.0694145 Final line search alpha, max atom move = 5.49553e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013506 | 0.013506 | 0.013506 | 0.0 | 81.97 Neigh | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 6.50 Comm | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001377 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13275 -669.08372 -669.08372 250.24413 463.35334 6.7881377 280.59091 -669.08372 0 13276 -669.08372 -669.08372 250.24413 463.35334 6.7881377 280.59091 -669.08372 0 Loop time of 0.015234 on 1 procs for 1 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.083724958 -669.083724958 -669.083724958 Force two-norm initial, final = 0.594289 0.594289 Force max component initial, final = 0.505871 0.505871 Final line search alpha, max atom move = 1.88521e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01348 | 0.01348 | 0.01348 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001313 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13276 -669.04001 -669.04001 616.86878 1033.4778 108.48329 708.64522 -669.04001 0 13295 -669.0414 -669.0414 50.327598 27.225663 64.495979 59.261153 -669.0414 0 Loop time of 0.042376 on 1 procs for 19 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.040007773 -669.041398349 -669.041398349 Force two-norm initial, final = 1.38384 0.106956 Force max component initial, final = 1.12831 0.0704506 Final line search alpha, max atom move = 1.08294e-06 7.62939e-08 Iterations, force evaluations = 19 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028857 | 0.028857 | 0.028857 | 0.0 | 68.10 Neigh | 0.0090427 | 0.0090427 | 0.0090427 | 0.0 | 21.34 Comm | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.002806 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13295 -668.9746 -668.9746 469.26734 573.72353 204.68944 629.38905 -668.9746 0 13297 -668.9746 -668.9746 410.44618 512.75637 151.11634 567.46583 -668.9746 0 Loop time of 0.0181651 on 1 procs for 2 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.974601288 -668.974601705 -668.974601705 Force two-norm initial, final = 0.985494 0.883824 Force max component initial, final = 0.687296 0.619683 Final line search alpha, max atom move = 1.53897e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014841 | 0.014841 | 0.014841 | 0.0 | 81.70 Neigh | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 7.76 Comm | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001349 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13297 -668.88399 -668.88399 809.84839 907.30019 290.75197 1231.493 -668.88399 0 13300 -668.88456 -668.88456 573.31615 546.71439 770.4446 402.78945 -668.88456 0 13337 -668.89704 -668.89704 22.735595 27.656912 23.672731 16.877142 -668.89704 0 Loop time of 0.0563822 on 1 procs for 40 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 = -668.883985576 -668.897044388 -668.897044388 Force two-norm initial, final = 1.77314 0.058357 Force max component initial, final = 1.34482 0.0302094 Final line search alpha, max atom move = 2.39628e-06 7.23902e-08 Iterations, force evaluations = 40 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039062 | 0.039062 | 0.039062 | 0.0 | 69.28 Neigh | 0.011286 | 0.011286 | 0.011286 | 0.0 | 20.02 Comm | 0.0020285 | 0.0020285 | 0.0020285 | 0.0 | 3.60 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.003943 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13337 -668.79839 -668.79839 372.03372 220.33453 177.09451 718.67212 -668.79839 0 13338 -668.79839 -668.79839 372.03372 220.33453 177.09451 718.67212 -668.79839 0 Loop time of 0.016171 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 = -668.798394714 -668.798394714 -668.798394714 Force two-norm initial, final = 0.890085 0.890085 Force max component initial, final = 0.785122 0.785122 Final line search alpha, max atom move = 1.21468e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013756 | 0.013756 | 0.013756 | 0.0 | 85.07 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 4.44 Comm | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001227 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13338 -668.6812 -668.6812 650.26688 192.46776 309.02638 1449.3065 -668.6812 0 13357 -668.69559 -668.69559 73.897441 73.544982 58.996027 89.151314 -668.69559 0 Loop time of 0.043318 on 1 procs for 19 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 = -668.681198423 -668.695590902 -668.695590902 Force two-norm initial, final = 1.73295 0.175506 Force max component initial, final = 1.58331 0.0973705 Final line search alpha, max atom move = 2.23737e-07 2.17854e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027986 | 0.027986 | 0.027986 | 0.0 | 64.61 Neigh | 0.01077 | 0.01077 | 0.01077 | 0.0 | 24.86 Comm | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.002864 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 29 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13357 -668.57593 -668.57593 290.18471 -127.3932 195.86325 802.08407 -668.57593 0 13400 -668.58543 -668.58543 29.329853 87.679226 88.008626 -87.698294 -668.58543 0 Loop time of 0.067028 on 1 procs for 43 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 = -668.575927789 -668.58543175 -668.58543175 Force two-norm initial, final = 0.982636 0.170491 Force max component initial, final = 0.876529 0.0961927 Final line search alpha, max atom move = 3.26186e-07 3.13767e-08 Iterations, force evaluations = 43 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04274 | 0.04274 | 0.04274 | 0.0 | 63.76 Neigh | 0.017295 | 0.017295 | 0.017295 | 0.0 | 25.80 Comm | 0.0026426 | 0.0026426 | 0.0026426 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.004294 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 48 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13400 -668.46571 -668.46571 213.20038 -202.47089 221.39813 620.67391 -668.46571 0 13401 -668.46571 -668.46571 213.20038 -202.47089 221.39813 620.67391 -668.46571 0 Loop time of 0.01756 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 = -668.465707787 -668.465707787 -668.465707787 Force two-norm initial, final = 0.807292 0.807292 Force max component initial, final = 0.678437 0.678437 Final line search alpha, max atom move = 1.40569e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014909 | 0.014909 | 0.014909 | 0.0 | 84.90 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 4.19 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001397 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13401 -668.34049 -668.34049 423.81774 -454.35917 350.9132 1374.8992 -668.34049 0 13446 -668.36012 -668.36012 39.774722 29.685159 31.096064 58.542942 -668.36012 0 Loop time of 0.0670161 on 1 procs for 45 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 = -668.340491751 -668.36011833 -668.36011833 Force two-norm initial, final = 1.73256 0.0984322 Force max component initial, final = 1.50285 0.0639702 Final line search alpha, max atom move = 6.54084e-07 4.18419e-08 Iterations, force evaluations = 45 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041883 | 0.041883 | 0.041883 | 0.0 | 62.50 Neigh | 0.018347 | 0.018347 | 0.018347 | 0.0 | 27.38 Comm | 0.0026441 | 0.0026441 | 0.0026441 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.06 Other | | 0.0041 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13446 -668.35139 -668.35139 134.69094 43.432084 144.12664 216.51409 -668.35139 0 13447 -668.35139 -668.35139 134.69094 43.432084 144.12664 216.51409 -668.35139 0 Loop time of 0.0146618 on 1 procs for 1 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.35138981 -668.35138981 -668.35138981 Force two-norm initial, final = 0.294659 0.294659 Force max component initial, final = 0.23676 0.23676 Final line search alpha, max atom move = 8.05605e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012473 | 0.012473 | 0.012473 | 0.0 | 85.07 Neigh | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 4.49 Comm | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001088 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13447 -668.24745 -668.24745 456.18203 39.378954 279.21905 1049.9481 -668.24745 0 13458 -668.25162 -668.25162 74.542483 32.807924 72.210839 118.60869 -668.25162 0 Loop time of 0.0318382 on 1 procs for 11 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 = -668.247447761 -668.251617975 -668.251617975 Force two-norm initial, final = 1.23317 0.200657 Force max component initial, final = 1.14813 0.129677 Final line search alpha, max atom move = 2.94169e-07 3.8147e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022294 | 0.022294 | 0.022294 | 0.0 | 70.02 Neigh | 0.0063119 | 0.0063119 | 0.0063119 | 0.0 | 19.82 Comm | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002097 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13458 -668.16752 -668.16752 476.90809 249.85422 201.03674 979.83332 -668.16752 0 13459 -668.16752 -668.16752 476.90809 249.85422 201.03674 979.83332 -668.16752 0 Loop time of 0.0214679 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 = -668.167523446 -668.167523446 -668.167523446 Force two-norm initial, final = 1.16296 1.16296 Force max component initial, final = 1.07172 1.07172 Final line search alpha, max atom move = 8.89855e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018326 | 0.018326 | 0.018326 | 0.0 | 85.36 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 3.35 Comm | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001812 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13459 -668.09934 -668.09934 913.82659 579.10562 331.07054 1831.3036 -668.09934 0 13500 -668.12653 -668.12653 5.0417157 60.831472 -37.603733 -8.1025909 -668.12653 0 13501 -668.12653 -668.12653 5.0417157 60.831472 -37.603733 -8.1025909 -668.12653 0 Loop time of 0.0623519 on 1 procs for 42 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 = -668.099337943 -668.126529442 -668.126529442 Force two-norm initial, final = 2.20269 0.119351 Force max component initial, final = 2.00304 0.0665879 Final line search alpha, max atom move = 5.99553e-07 3.9923e-08 Iterations, force evaluations = 42 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042438 | 0.042438 | 0.042438 | 0.0 | 68.06 Neigh | 0.013507 | 0.013507 | 0.013507 | 0.0 | 21.66 Comm | 0.0022166 | 0.0022166 | 0.0022166 | 0.0 | 3.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.07 Other | | 0.004132 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 33 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13501 -668.09316 -668.09316 393.09048 378.00929 73.033866 728.22827 -668.09316 0 13511 -668.09565 -668.09565 -75.759994 -54.555422 -102.87762 -69.846938 -668.09565 0 Loop time of 0.0277159 on 1 procs for 10 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.093164177 -668.095648607 -668.095648607 Force two-norm initial, final = 0.925857 0.212969 Force max component initial, final = 0.797092 0.112652 Final line search alpha, max atom move = 2.95364e-07 3.32735e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019946 | 0.019946 | 0.019946 | 0.0 | 71.97 Neigh | 0.0049481 | 0.0049481 | 0.0049481 | 0.0 | 17.85 Comm | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.11 Other | | 0.00185 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13511 -668.0789 -668.0789 232.1026 213.10948 -14.363539 497.56187 -668.0789 0 13546 -668.08955 -668.08955 90.486414 326.48729 -166.64731 111.61926 -668.08955 0 Loop time of 0.0596399 on 1 procs for 35 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 = -668.078900064 -668.089547277 -668.089547277 Force two-norm initial, final = 0.614999 0.446823 Force max component initial, final = 0.544769 0.357593 Final line search alpha, max atom move = 5.33385e-08 1.90735e-08 Iterations, force evaluations = 35 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046378 | 0.046378 | 0.046378 | 0.0 | 77.76 Neigh | 0.0065799 | 0.0065799 | 0.0065799 | 0.0 | 11.03 Comm | 0.001837 | 0.001837 | 0.001837 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.10 Other | | 0.004788 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13546 -668.08422 -668.08422 274.48379 498.33696 -120.91802 446.03244 -668.08422 0 13600 -668.09025 -668.09025 226.11031 222.79058 105.39123 350.14912 -668.09025 0 Loop time of 0.089191 on 1 procs for 54 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 = -668.084220962 -668.090249513 -668.090249513 Force two-norm initial, final = 0.766301 0.47383 Force max component initial, final = 0.545735 0.383454 Final line search alpha, max atom move = 2.91513e-08 1.11782e-08 Iterations, force evaluations = 54 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057378 | 0.057378 | 0.057378 | 0.0 | 64.33 Neigh | 0.022385 | 0.022385 | 0.022385 | 0.0 | 25.10 Comm | 0.003427 | 0.003427 | 0.003427 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.09 Other | | 0.005919 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13600 -668.0896 -668.0896 269.96904 277.32684 103.67801 428.90228 -668.0896 0 13601 -668.0896 -668.0896 269.96904 277.32684 103.67801 428.90228 -668.0896 0 Loop time of 0.020663 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 = -668.08959866 -668.08959866 -668.08959866 Force two-norm initial, final = 0.576484 0.576484 Force max component initial, final = 0.469737 0.469737 Final line search alpha, max atom move = 2.03023e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017403 | 0.017403 | 0.017403 | 0.0 | 84.22 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 5.16 Comm | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001617 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13601 -668.09129 -668.09129 171.93104 210.32173 53.560927 251.91048 -668.09129 0 13602 -668.09129 -668.09129 171.93104 210.32173 53.560927 251.91048 -668.09129 0 Loop time of 0.0162311 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 = -668.09128528 -668.09128528 -668.09128528 Force two-norm initial, final = 0.369042 0.369042 Force max component initial, final = 0.275894 0.275894 Final line search alpha, max atom move = 6.91334e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013371 | 0.013371 | 0.013371 | 0.0 | 82.38 Neigh | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 6.89 Comm | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001268 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13602 -668.09664 -668.09664 -48.898593 42.785708 -38.779403 -150.70208 -668.09664 0 13619 -668.09769 -668.09769 90.623924 86.989334 115.02486 69.857575 -668.09769 0 Loop time of 0.0353668 on 1 procs for 17 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.096640484 -668.097690334 -668.097690334 Force two-norm initial, final = 0.213478 0.186341 Force max component initial, final = 0.16505 0.125968 Final line search alpha, max atom move = 2.79425e-07 3.51986e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027049 | 0.027049 | 0.027049 | 0.0 | 76.48 Neigh | 0.0045865 | 0.0045865 | 0.0045865 | 0.0 | 12.97 Comm | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.07 Other | | 0.002555 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13619 -668.11107 -668.11107 -227.72776 -151.9222 -7.7291906 -523.53189 -668.11107 0 13627 -668.11275 -668.11275 150.29219 201.22556 121.48132 128.16969 -668.11275 0 Loop time of 0.0286829 on 1 procs for 8 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 = -668.111066515 -668.112748663 -668.112748663 Force two-norm initial, final = 0.629661 0.306319 Force max component initial, final = 0.573318 0.220331 Final line search alpha, max atom move = 8.65675e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021795 | 0.021795 | 0.021795 | 0.0 | 75.98 Neigh | 0.0037372 | 0.0037372 | 0.0037372 | 0.0 | 13.03 Comm | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.11 Other | | 0.002127 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13627 -668.13868 -668.13868 -239.6206 -85.595392 -20.323364 -612.94305 -668.13868 0 13700 -668.14352 -668.14352 170.07102 310.29982 147.14543 52.767809 -668.14352 0 13771 -668.14352 -668.14352 169.9994 310.21734 147.07424 52.706621 -668.14352 0 Loop time of 0.277418 on 1 procs for 144 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.13868246 -668.14351771 -668.14351771 Force two-norm initial, final = 0.733555 0.403482 Force max component initial, final = 0.671103 0.339581 Final line search alpha, max atom move = 0.00736201 0.0025 Iterations, force evaluations = 144 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23659 | 0.23659 | 0.23659 | 0.0 | 85.28 Neigh | 0.0090928 | 0.0090928 | 0.0090928 | 0.0 | 3.28 Comm | 0.0084307 | 0.0084307 | 0.0084307 | 0.0 | 3.04 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.10 Other | | 0.02302 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 22 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13771 -668.18983 -668.18983 -272.27677 7.5117103 -7.6427344 -816.69929 -668.18983 0 13785 -668.1972 -668.1972 301.77486 44.412285 95.262737 765.64956 -668.1972 0 Loop time of 0.032697 on 1 procs for 14 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 = -668.189829826 -668.19720266 -668.19720266 Force two-norm initial, final = 0.934 0.864097 Force max component initial, final = 0.893924 0.838438 Final line search alpha, max atom move = 1.13744e-08 9.53674e-09 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023784 | 0.023784 | 0.023784 | 0.0 | 72.74 Neigh | 0.0057395 | 0.0057395 | 0.0057395 | 0.0 | 17.55 Comm | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.002021 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13785 -668.2681 -668.2681 -134.11078 -159.99466 -67.279294 -175.05837 -668.2681 0 13800 -668.27717 -668.27717 -131.6967 -498.11823 94.700928 8.3271949 -668.27717 0 13805 -668.27848 -668.27848 256.87357 165.07196 350.79152 254.75722 -668.27848 0 Loop time of 0.0373011 on 1 procs for 20 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.268095922 -668.278478201 -668.278478201 Force two-norm initial, final = 0.36975 0.525437 Force max component initial, final = 0.191528 0.383696 Final line search alpha, max atom move = 3.06849e-08 1.17737e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0296 | 0.0296 | 0.0296 | 0.0 | 79.35 Neigh | 0.003741 | 0.003741 | 0.003741 | 0.0 | 10.03 Comm | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 3.03 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002781 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13805 -668.36872 -668.36872 -112.2606 172.86215 177.63164 -687.27559 -668.36872 0 13815 -668.37464 -668.37464 103.27188 165.47832 178.65179 -34.314462 -668.37464 0 Loop time of 0.0279279 on 1 procs for 10 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.368722056 -668.37464112 -668.37464112 Force two-norm initial, final = 0.846701 0.319375 Force max component initial, final = 0.751676 0.195337 Final line search alpha, max atom move = 1.07695e-07 2.10367e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019953 | 0.019953 | 0.019953 | 0.0 | 71.45 Neigh | 0.0051644 | 0.0051644 | 0.0051644 | 0.0 | 18.49 Comm | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.001794 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13815 -668.47377 -668.47377 -207.42156 342.7392 -8.5121101 -956.49175 -668.47377 0 13826 -668.48026 -668.48026 174.32581 249.02256 294.20521 -20.250335 -668.48026 0 Loop time of 0.0334299 on 1 procs for 11 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.473771892 -668.480255707 -668.480255707 Force two-norm initial, final = 1.15195 0.47031 Force max component initial, final = 1.04589 0.321642 Final line search alpha, max atom move = 2.96502e-08 9.53674e-09 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023044 | 0.023044 | 0.023044 | 0.0 | 68.93 Neigh | 0.00701 | 0.00701 | 0.00701 | 0.0 | 20.97 Comm | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002202 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13826 -668.57814 -668.57814 -135.67643 436.0777 93.399939 -936.50692 -668.57814 0 13865 -668.61033 -668.61033 -211.70042 -418.00642 -41.163854 -175.93099 -668.61033 0 Loop time of 0.058305 on 1 procs for 39 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.578141877 -668.610333778 -668.610333778 Force two-norm initial, final = 1.20181 0.506424 Force max component initial, final = 1.0238 0.456475 Final line search alpha, max atom move = 4.37948e-08 1.99912e-08 Iterations, force evaluations = 39 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040891 | 0.040891 | 0.040891 | 0.0 | 70.13 Neigh | 0.011611 | 0.011611 | 0.011611 | 0.0 | 19.91 Comm | 0.0020258 | 0.0020258 | 0.0020258 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.09 Other | | 0.003722 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13865 -668.71822 -668.71822 -606.73604 -346.93045 -245.46883 -1227.8088 -668.71822 0 13888 -668.72715 -668.72715 150.57518 141.54867 61.784031 248.39282 -668.72715 0 Loop time of 0.045728 on 1 procs for 23 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 = -668.718215023 -668.727145289 -668.727145289 Force two-norm initial, final = 1.45469 0.346665 Force max component initial, final = 1.34179 0.271534 Final line search alpha, max atom move = 7.02433e-08 1.90735e-08 Iterations, force evaluations = 23 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029365 | 0.029365 | 0.029365 | 0.0 | 64.22 Neigh | 0.012006 | 0.012006 | 0.012006 | 0.0 | 26.25 Comm | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.10 Other | | 0.00264 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 34 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13888 -668.82864 -668.82864 -335.43323 4.8997671 -152.507 -858.69247 -668.82864 0 13900 -668.83565 -668.83565 369.00469 255.83059 408.72049 442.46298 -668.83565 0 13923 -668.84128 -668.84128 143.60364 147.84097 163.84792 119.12203 -668.84128 0 Loop time of 0.056217 on 1 procs for 35 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 = -668.828636766 -668.841281752 -668.841281752 Force two-norm initial, final = 1.03554 0.302899 Force max component initial, final = 0.938035 0.178936 Final line search alpha, max atom move = 1.06594e-07 1.90735e-08 Iterations, force evaluations = 35 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04017 | 0.04017 | 0.04017 | 0.0 | 71.46 Neigh | 0.010512 | 0.010512 | 0.010512 | 0.0 | 18.70 Comm | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 3.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.003594 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13923 -668.93645 -668.93645 -425.87183 -210.88179 -45.927844 -1020.8059 -668.93645 0 13958 -668.95157 -668.95157 -151.7286 -255.21497 -63.786068 -136.18476 -668.95157 0 Loop time of 0.0523121 on 1 procs for 35 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 = -668.936449295 -668.951569483 -668.951569483 Force two-norm initial, final = 1.20647 0.346641 Force max component initial, final = 1.11479 0.278576 Final line search alpha, max atom move = 1.48326e-07 4.13202e-08 Iterations, force evaluations = 35 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037558 | 0.037558 | 0.037558 | 0.0 | 71.80 Neigh | 0.0096881 | 0.0096881 | 0.0096881 | 0.0 | 18.52 Comm | 0.0017223 | 0.0017223 | 0.0017223 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.07 Other | | 0.003308 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 27 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13958 -669.03833 -669.03833 -779.44335 -822.59549 -263.65319 -1252.0814 -669.03833 0 13970 -669.04545 -669.04545 89.293815 383.531 69.922203 -185.57175 -669.04545 0 Loop time of 0.032465 on 1 procs for 12 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 = -669.038334342 -669.045452569 -669.045452569 Force two-norm initial, final = 1.70031 0.507915 Force max component initial, final = 1.36704 0.41873 Final line search alpha, max atom move = 4.55508e-08 1.90735e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024244 | 0.024244 | 0.024244 | 0.0 | 74.68 Neigh | 0.0048943 | 0.0048943 | 0.0048943 | 0.0 | 15.08 Comm | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002237 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13970 -669.11513 -669.11513 -504.00878 -291.54896 -88.394516 -1132.0829 -669.11513 0 13994 -669.13169 -669.13169 320.12538 303.71612 486.94844 169.71159 -669.13169 0 Loop time of 0.048249 on 1 procs for 24 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 = -669.115129232 -669.131691072 -669.131691072 Force two-norm initial, final = 1.32443 0.68348 Force max component initial, final = 1.23558 0.531231 Final line search alpha, max atom move = 1.79521e-08 9.53674e-09 Iterations, force evaluations = 24 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032135 | 0.032135 | 0.032135 | 0.0 | 66.60 Neigh | 0.011197 | 0.011197 | 0.011197 | 0.0 | 23.21 Comm | 0.0017664 | 0.0017664 | 0.0017664 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003108 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 31 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13994 -669.18319 -669.18319 -113.22815 -304.35709 447.7543 -483.08165 -669.18319 0 13997 -669.18346 -669.18346 170.69803 122.74327 239.88868 149.46216 -669.18346 0 Loop time of 0.0200081 on 1 procs for 3 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 = -669.183192333 -669.18346433 -669.18346433 Force two-norm initial, final = 0.817033 0.392017 Force max component initial, final = 0.527039 0.261606 Final line search alpha, max atom move = 7.29092e-08 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017106 | 0.017106 | 0.017106 | 0.0 | 85.50 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 3.44 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.15 Other | | 0.001638 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13997 -669.20123 -669.20123 -14.829671 -253.70376 313.09442 -103.87967 -669.20123 0 13999 -669.20135 -669.20135 102.03214 158.71064 7.5551841 139.83059 -669.20135 0 Loop time of 0.0159571 on 1 procs for 2 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.201228461 -669.201353474 -669.201353474 Force two-norm initial, final = 0.513601 0.332077 Force max component initial, final = 0.341548 0.173169 Final line search alpha, max atom move = 6.05118e-08 1.04788e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014284 | 0.014284 | 0.014284 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.001244 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13999 -669.18833 -669.18833 219.45576 136.93591 214.64522 306.78615 -669.18833 0 14000 -669.18833 -669.18833 219.45576 136.93591 214.64522 306.78615 -669.18833 0 Loop time of 0.018472 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 = -669.188334815 -669.188334815 -669.188334815 Force two-norm initial, final = 0.483244 0.483244 Force max component initial, final = 0.334653 0.334653 Final line search alpha, max atom move = 2.84974e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0156 | 0.0156 | 0.0156 | 0.0 | 84.45 Neigh | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 5.09 Comm | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001389 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14000 -669.15225 -669.15225 589.93914 409.65416 534.9124 825.25086 -669.15225 0 14019 -669.15936 -669.15936 188.60912 184.0451 191.47373 190.30853 -669.15936 0 Loop time of 0.036427 on 1 procs for 19 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 = -669.15224606 -669.159356441 -669.159356441 Force two-norm initial, final = 1.17644 0.393645 Force max component initial, final = 0.900212 0.208889 Final line search alpha, max atom move = 6.24304e-08 1.3041e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025038 | 0.025038 | 0.025038 | 0.0 | 68.74 Neigh | 0.0077841 | 0.0077841 | 0.0077841 | 0.0 | 21.37 Comm | 0.001277 | 0.001277 | 0.001277 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002299 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3671 ave 3671 max 3671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14019 -669.11066 -669.11066 665.40483 527.53869 565.24683 903.42896 -669.11066 0 14021 -669.11067 -669.11067 359.76742 232.7708 265.76645 580.76503 -669.11067 0 Loop time of 0.0185649 on 1 procs for 2 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.110663925 -669.110670484 -669.110670484 Force two-norm initial, final = 1.31305 0.768915 Force max component initial, final = 0.985618 0.633638 Final line search alpha, max atom move = 1.50508e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015259 | 0.015259 | 0.015259 | 0.0 | 82.19 Neigh | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 7.70 Comm | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001316 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14021 -669.05773 -669.05773 821.61458 458.20824 641.20146 1365.4341 -669.05773 0 14027 -669.05821 -669.05821 175.36893 80.703992 115.05657 330.34623 -669.05821 0 Loop time of 0.0242481 on 1 procs for 6 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 = -669.057725535 -669.058209037 -669.058209037 Force two-norm initial, final = 1.7545 0.516618 Force max component initial, final = 1.48982 0.3604 Final line search alpha, max atom move = 2.64615e-08 9.53674e-09 Iterations, force evaluations = 6 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019003 | 0.019003 | 0.019003 | 0.0 | 78.37 Neigh | 0.0028114 | 0.0028114 | 0.0028114 | 0.0 | 11.59 Comm | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001638 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14027 -669.00756 -669.00756 570.92984 151.6625 447.61065 1113.5164 -669.00756 0 14037 -669.01888 -669.01888 -4.4736619 25.011206 60.334624 -98.766816 -669.01888 0 Loop time of 0.0287211 on 1 procs for 10 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 = -669.007562849 -669.018877988 -669.018877988 Force two-norm initial, final = 1.40677 0.241093 Force max component initial, final = 1.21524 0.107759 Final line search alpha, max atom move = 1.76493e-07 1.90187e-08 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021595 | 0.021595 | 0.021595 | 0.0 | 75.19 Neigh | 0.0042794 | 0.0042794 | 0.0042794 | 0.0 | 14.90 Comm | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.11 Other | | 0.001906 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14037 -668.98094 -668.98094 332.98343 27.494124 323.83809 647.61809 -668.98094 0 14038 -668.98094 -668.98094 332.98343 27.494124 323.83809 647.61809 -668.98094 0 Loop time of 0.0173218 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 = -668.980939086 -668.980939086 -668.980939086 Force two-norm initial, final = 0.824609 0.824609 Force max component initial, final = 0.706976 0.706976 Final line search alpha, max atom move = 1.34895e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0148 | 0.0148 | 0.0148 | 0.0 | 85.44 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 4.17 Comm | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001309 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14038 -668.95152 -668.95152 610.79751 -0.79773843 506.65675 1326.5335 -668.95152 0 14041 -668.95196 -668.95196 290.29054 250.85737 302.44113 317.57312 -668.95196 0 Loop time of 0.0191989 on 1 procs for 3 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.951518639 -668.951963048 -668.951963048 Force two-norm initial, final = 1.5801 0.630431 Force max component initial, final = 1.44812 0.346549 Final line search alpha, max atom move = 2.86882e-08 9.94184e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015215 | 0.015215 | 0.015215 | 0.0 | 79.25 Neigh | 0.0020223 | 0.0020223 | 0.0020223 | 0.0 | 10.53 Comm | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001352 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14041 -668.9337 -668.9337 512.6569 244.67913 394.79493 898.49663 -668.9337 0 14042 -668.9337 -668.9337 512.6569 244.67913 394.79493 898.49663 -668.9337 0 Loop time of 0.0184431 on 1 procs for 1 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.933698095 -668.933698095 -668.933698095 Force two-norm initial, final = 1.16633 1.16633 Force max component initial, final = 0.980969 0.980969 Final line search alpha, max atom move = 4.86088e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015742 | 0.015742 | 0.015742 | 0.0 | 85.35 Neigh | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 3.64 Comm | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.22 Other | | 0.001462 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14042 -668.92747 -668.92747 678.8525 280.70481 393.65822 1362.1945 -668.92747 0 14051 -668.94347 -668.94347 72.840522 184.31996 152.11007 -117.90846 -668.94347 0 Loop time of 0.029181 on 1 procs for 9 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 = -668.927469031 -668.943470914 -668.943470914 Force two-norm initial, final = 1.635 0.356766 Force max component initial, final = 1.48723 0.201333 Final line search alpha, max atom move = 9.93944e-08 2.00114e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021375 | 0.021375 | 0.021375 | 0.0 | 73.25 Neigh | 0.004755 | 0.004755 | 0.004755 | 0.0 | 16.29 Comm | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.11 Other | | 0.00204 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14051 -668.95152 -668.95152 164.6468 256.06672 69.80247 168.0712 -668.95152 0 14052 -668.95152 -668.95152 164.6468 256.06672 69.80247 168.0712 -668.95152 0 Loop time of 0.0145149 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 = -668.951524804 -668.951524804 -668.951524804 Force two-norm initial, final = 0.403994 0.403994 Force max component initial, final = 0.279669 0.279669 Final line search alpha, max atom move = 6.82003e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012994 | 0.012994 | 0.012994 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001114 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14052 -668.96904 -668.96904 173.06626 316.74727 -99.197338 301.64885 -668.96904 0 14053 -668.96904 -668.96904 173.06626 316.74727 -99.197338 301.64885 -668.96904 0 Loop time of 0.0160079 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 = -668.969039451 -668.969039451 -668.969039451 Force two-norm initial, final = 0.541581 0.541581 Force max component initial, final = 0.345942 0.345942 Final line search alpha, max atom move = 2.75674e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013461 | 0.013461 | 0.013461 | 0.0 | 84.09 Neigh | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 5.67 Comm | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001155 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14053 -668.99386 -668.99386 76.197446 297.27792 -342.99217 274.30658 -668.99386 0 14054 -668.99386 -668.99386 76.197446 297.27792 -342.99217 274.30658 -668.99386 0 Loop time of 0.0164859 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 = -668.993857959 -668.993857959 -668.993857959 Force two-norm initial, final = 0.638787 0.638787 Force max component initial, final = 0.374606 0.374606 Final line search alpha, max atom move = 2.54581e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01406 | 0.01406 | 0.01406 | 0.0 | 85.28 Neigh | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 4.28 Comm | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001199 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14054 -669.02291 -669.02291 -149.33654 115.89644 -645.99989 82.093819 -669.02291 0 14056 -669.02316 -669.02316 423.94596 540.73184 240.22207 490.88398 -669.02316 0 Loop time of 0.016973 on 1 procs for 2 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 = -669.022908304 -669.023164491 -669.023164491 Force two-norm initial, final = 0.799762 0.906296 Force max component initial, final = 0.705542 0.59042 Final line search alpha, max atom move = 1.28509e-08 7.58741e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014545 | 0.014545 | 0.014545 | 0.0 | 85.69 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 4.14 Comm | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001219 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14056 -669.05268 -669.05268 82.641477 167.9093 -86.016062 166.0312 -669.05268 0 14057 -669.05268 -669.05268 82.641477 167.9093 -86.016062 166.0312 -669.05268 0 Loop time of 0.016875 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 = -669.052683976 -669.052683976 -669.052683976 Force two-norm initial, final = 0.529043 0.529043 Force max component initial, final = 0.183348 0.183348 Final line search alpha, max atom move = 2.60072e-08 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014474 | 0.014474 | 0.014474 | 0.0 | 85.77 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 4.22 Comm | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001194 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14057 -669.07811 -669.07811 -282.96979 -284.9169 -375.64172 -188.35074 -669.07811 0 14089 -669.09301 -669.09301 108.32862 51.042583 169.54273 104.40055 -669.09301 0 Loop time of 0.046597 on 1 procs for 32 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 = -669.078110344 -669.093010099 -669.093010099 Force two-norm initial, final = 0.796939 0.23434 Force max component initial, final = 0.410181 0.185122 Final line search alpha, max atom move = 1.39423e-07 2.58103e-08 Iterations, force evaluations = 32 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036551 | 0.036551 | 0.036551 | 0.0 | 78.44 Neigh | 0.0050521 | 0.0050521 | 0.0050521 | 0.0 | 10.84 Comm | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.12 Other | | 0.003493 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14089 -669.11253 -669.11253 -125.57529 -195.18363 -50.109917 -131.43234 -669.11253 0 14096 -669.11295 -669.11295 191.11612 243.35068 141.43046 188.56721 -669.11295 0 Loop time of 0.02249 on 1 procs for 7 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.112527911 -669.112951967 -669.112951967 Force two-norm initial, final = 0.277 0.372473 Force max component initial, final = 0.21309 0.26568 Final line search alpha, max atom move = 4.81839e-08 1.28015e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019909 | 0.019909 | 0.019909 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001934 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14096 -669.11348 -669.11348 205.16025 367.87257 53.402197 194.20597 -669.11348 0 14097 -669.11348 -669.11348 205.16025 367.87257 53.402197 194.20597 -669.11348 0 Loop time of 0.0164559 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 = -669.11347897 -669.11347897 -669.11347897 Force two-norm initial, final = 0.459938 0.459938 Force max component initial, final = 0.401573 0.401573 Final line search alpha, max atom move = 4.74969e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014549 | 0.014549 | 0.014549 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.00143 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14097 -669.08872 -669.08872 466.07977 830.09212 98.160934 469.98627 -669.08872 0 14100 -669.08886 -669.08886 43.012302 38.171347 50.65861 40.206948 -669.08886 0 14108 -669.08935 -669.08935 33.493175 40.569654 20.357734 39.552137 -669.08935 0 Loop time of 0.026547 on 1 procs for 11 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 = -669.088722413 -669.089353045 -669.089353045 Force two-norm initial, final = 1.05295 0.0797155 Force max component initial, final = 0.906137 0.0442795 Final line search alpha, max atom move = 1.72301e-06 7.62939e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019893 | 0.019893 | 0.019893 | 0.0 | 74.93 Neigh | 0.0037959 | 0.0037959 | 0.0037959 | 0.0 | 14.30 Comm | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 3.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.05 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001927 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14108 -669.03884 -669.03884 450.52102 656.27699 162.59157 532.69449 -669.03884 0 14128 -669.04101 -669.04101 12.10222 9.2862497 -31.400047 58.420457 -669.04101 0 Loop time of 0.0363271 on 1 procs for 20 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.038839845 -669.041014446 -669.041014446 Force two-norm initial, final = 0.960017 0.0934984 Force max component initial, final = 0.716515 0.0637898 Final line search alpha, max atom move = 1.19602e-06 7.62939e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026109 | 0.026109 | 0.026109 | 0.0 | 71.87 Neigh | 0.0064867 | 0.0064867 | 0.0064867 | 0.0 | 17.86 Comm | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002408 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14128 -668.96819 -668.96819 476.99424 580.76783 157.17489 693.03999 -668.96819 0 14129 -668.96819 -668.96819 476.99424 580.76783 157.17489 693.03999 -668.96819 0 Loop time of 0.0162919 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 = -668.96818784 -668.96818784 -668.96818784 Force two-norm initial, final = 1.04152 1.04152 Force max component initial, final = 0.756792 0.756792 Final line search alpha, max atom move = 6.30077e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013907 | 0.013907 | 0.013907 | 0.0 | 85.36 Neigh | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 4.14 Comm | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001238 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14129 -668.87157 -668.87157 912.99195 979.44537 342.41161 1417.1189 -668.87157 0 14146 -668.88571 -668.88571 98.282062 66.308097 110.37201 118.16608 -668.88571 0 Loop time of 0.03441 on 1 procs for 17 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 = -668.871567274 -668.885713611 -668.885713611 Force two-norm initial, final = 2.00036 0.226634 Force max component initial, final = 1.54748 0.129033 Final line search alpha, max atom move = 1.53539e-07 1.98116e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026177 | 0.026177 | 0.026177 | 0.0 | 76.07 Neigh | 0.0046184 | 0.0046184 | 0.0046184 | 0.0 | 13.42 Comm | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002479 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14146 -668.78034 -668.78034 469.82097 243.66971 300.37869 865.41453 -668.78034 0 14161 -668.78778 -668.78778 214.56471 279.53176 316.97359 47.188766 -668.78778 0 Loop time of 0.0367019 on 1 procs for 15 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.780344518 -668.787782129 -668.787782129 Force two-norm initial, final = 1.10451 0.479877 Force max component initial, final = 0.945386 0.346343 Final line search alpha, max atom move = 2.75356e-08 9.53674e-09 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02539 | 0.02539 | 0.02539 | 0.0 | 69.18 Neigh | 0.0075226 | 0.0075226 | 0.0075226 | 0.0 | 20.50 Comm | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.11 Other | | 0.002446 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 22 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14161 -668.67252 -668.67252 514.89498 243.28958 499.8168 801.57856 -668.67252 0 14163 -668.67255 -668.67255 136.40044 -103.83306 121.8723 391.16207 -668.67255 0 Loop time of 0.0177639 on 1 procs for 2 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 = -668.672523412 -668.672547938 -668.672547938 Force two-norm initial, final = 1.1328 0.600717 Force max component initial, final = 0.875796 0.427408 Final line search alpha, max atom move = 2.2313e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014555 | 0.014555 | 0.014555 | 0.0 | 81.94 Neigh | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 7.36 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.00135 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14163 -668.54224 -668.54224 376.22648 -319.58592 287.82469 1160.4407 -668.54224 0 14187 -668.56548 -668.56548 128.6729 77.126476 158.31034 150.58189 -668.56548 0 Loop time of 0.0400438 on 1 procs for 24 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.542240792 -668.565476992 -668.565476992 Force two-norm initial, final = 1.52081 0.293655 Force max component initial, final = 1.26806 0.173007 Final line search alpha, max atom move = 1.02218e-07 1.76845e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028757 | 0.028757 | 0.028757 | 0.0 | 71.81 Neigh | 0.0069978 | 0.0069978 | 0.0069978 | 0.0 | 17.48 Comm | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.002827 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 21 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14187 -668.44287 -668.44287 324.50272 -216.62484 316.03146 874.10154 -668.44287 0 14200 -668.44849 -668.44849 713.66624 125.30423 519.37018 1496.3243 -668.44849 0 14224 -668.45442 -668.45442 105.45705 34.985646 180.76452 100.62099 -668.45442 0 Loop time of 0.057472 on 1 procs for 37 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 = -668.442874012 -668.454417194 -668.454417194 Force two-norm initial, final = 1.08367 0.245141 Force max component initial, final = 0.95542 0.197608 Final line search alpha, max atom move = 1.93044e-07 3.8147e-08 Iterations, force evaluations = 37 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041398 | 0.041398 | 0.041398 | 0.0 | 72.03 Neigh | 0.0098324 | 0.0098324 | 0.0098324 | 0.0 | 17.11 Comm | 0.0019784 | 0.0019784 | 0.0019784 | 0.0 | 3.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.10 Other | | 0.004193 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14224 -668.33818 -668.33818 338.1971 -178.11929 325.71856 866.99202 -668.33818 0 14248 -668.3428 -668.3428 47.248943 63.105548 13.559826 65.081453 -668.3428 0 Loop time of 0.0431149 on 1 procs for 24 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 = -668.338176845 -668.342802573 -668.342802573 Force two-norm initial, final = 1.07279 0.140698 Force max component initial, final = 0.94787 0.07114 Final line search alpha, max atom move = 3.05179e-07 2.17104e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029505 | 0.029505 | 0.029505 | 0.0 | 68.43 Neigh | 0.0091648 | 0.0091648 | 0.0091648 | 0.0 | 21.26 Comm | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.002846 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15690 ave 15690 max 15690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15690 Ave neighs/atom = 135.259 Neighbor list builds = 27 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14248 -668.33841 -668.33841 98.793886 70.226412 77.14385 149.01139 -668.33841 0 14249 -668.33841 -668.33841 98.793886 70.226412 77.14385 149.01139 -668.33841 0 Loop time of 0.0138299 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 = -668.338412759 -668.338412759 -668.338412759 Force two-norm initial, final = 0.220456 0.220456 Force max component initial, final = 0.162947 0.162947 Final line search alpha, max atom move = 2.34107e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01167 | 0.01167 | 0.01167 | 0.0 | 84.38 Neigh | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 4.86 Comm | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.07 Other | | 0.001057 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14249 -668.23366 -668.23366 419.45336 71.732724 212.20277 974.42459 -668.23366 0 14262 -668.23968 -668.23968 90.225658 12.419527 115.0528 143.20464 -668.23968 0 Loop time of 0.029104 on 1 procs for 13 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 = -668.233663665 -668.239676582 -668.239676582 Force two-norm initial, final = 1.13542 0.229947 Force max component initial, final = 1.06555 0.156568 Final line search alpha, max atom move = 1.35592e-07 2.12294e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020531 | 0.020531 | 0.020531 | 0.0 | 70.55 Neigh | 0.0056522 | 0.0056522 | 0.0056522 | 0.0 | 19.42 Comm | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.001896 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14262 -668.15431 -668.15431 496.71997 234.16564 242.43472 1013.5596 -668.15431 0 14272 -668.1601 -668.1601 -138.77668 -121.99119 -131.99751 -162.34134 -668.1601 0 Loop time of 0.0284851 on 1 procs for 10 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.154311346 -668.16009509 -668.16009509 Force two-norm initial, final = 1.22576 0.357811 Force max component initial, final = 1.10861 0.177551 Final line search alpha, max atom move = 8.06794e-08 1.43247e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0194 | 0.0194 | 0.0194 | 0.0 | 68.11 Neigh | 0.0063186 | 0.0063186 | 0.0063186 | 0.0 | 22.18 Comm | 0.001019 | 0.001019 | 0.001019 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Other | | 0.001729 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14272 -668.10125 -668.10125 284.87261 203.35612 -11.072506 662.33421 -668.10125 0 14300 -668.11685 -668.11685 463.61646 624.36985 578.98397 187.49556 -668.11685 0 14332 -668.1266 -668.1266 149.25734 254.10753 3.36816 190.29633 -668.1266 0 Loop time of 0.100965 on 1 procs for 60 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 = -668.101246284 -668.126597613 -668.126597613 Force two-norm initial, final = 0.807418 0.364395 Force max component initial, final = 0.724726 0.278163 Final line search alpha, max atom move = 6.24784e-08 1.73792e-08 Iterations, force evaluations = 60 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063864 | 0.063864 | 0.063864 | 0.0 | 63.25 Neigh | 0.026852 | 0.026852 | 0.026852 | 0.0 | 26.60 Comm | 0.0038338 | 0.0038338 | 0.0038338 | 0.0 | 3.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.08 Other | | 0.006318 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14332 -668.09601 -668.09601 535.82328 569.727 111.80186 925.94098 -668.09601 0 14346 -668.09962 -668.09962 215.29091 47.298135 128.07534 470.49925 -668.09962 0 Loop time of 0.037379 on 1 procs for 14 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 = -668.096010243 -668.099616919 -668.099616919 Force two-norm initial, final = 1.22442 0.543591 Force max component initial, final = 1.01352 0.51502 Final line search alpha, max atom move = 2.12397e-08 1.09389e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026048 | 0.026048 | 0.026048 | 0.0 | 69.69 Neigh | 0.0074499 | 0.0074499 | 0.0074499 | 0.0 | 19.93 Comm | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002541 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14346 -668.08435 -668.08435 520.92894 313.68753 214.53276 1034.5665 -668.08435 0 14355 -668.08687 -668.08687 153.48122 171.39456 163.6617 125.3874 -668.08687 0 Loop time of 0.0255542 on 1 procs for 9 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 = -668.084346441 -668.08687112 -668.08687112 Force two-norm initial, final = 1.2262 0.335692 Force max component initial, final = 1.13266 0.187704 Final line search alpha, max atom move = 7.96166e-08 1.49443e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018077 | 0.018077 | 0.018077 | 0.0 | 70.74 Neigh | 0.0047553 | 0.0047553 | 0.0047553 | 0.0 | 18.61 Comm | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.00183 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14355 -668.08195 -668.08195 332.60066 341.41697 206.64698 449.73802 -668.08195 0 14358 -668.08196 -668.08196 295.61619 303.85085 171.60995 411.38776 -668.08196 0 Loop time of 0.0200331 on 1 procs for 3 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.081951469 -668.08195681 -668.08195681 Force two-norm initial, final = 0.676964 0.611345 Force max component initial, final = 0.4925 0.450507 Final line search alpha, max atom move = 2.11689e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015844 | 0.015844 | 0.015844 | 0.0 | 79.09 Neigh | 0.002044 | 0.002044 | 0.002044 | 0.0 | 10.20 Comm | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.00149 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14358 -668.08112 -668.08112 334.14553 355.78081 166.13072 480.52506 -668.08112 0 14383 -668.08113 -668.08113 293.22291 313.97322 128.24425 437.45125 -668.08113 0 Loop time of 0.0806689 on 1 procs for 25 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.081119232 -668.081125494 -668.081125494 Force two-norm initial, final = 0.698803 0.627687 Force max component initial, final = 0.526222 0.479055 Final line search alpha, max atom move = 1.99074e-08 9.53674e-09 Iterations, force evaluations = 25 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05345 | 0.05345 | 0.05345 | 0.0 | 66.26 Neigh | 0.0187 | 0.0187 | 0.0187 | 0.0 | 23.18 Comm | 0.0030282 | 0.0030282 | 0.0030282 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.09 Other | | 0.00542 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14383 -668.08366 -668.08366 180.14786 235.17371 70.65219 234.61768 -668.08366 0 14384 -668.08366 -668.08366 180.14786 235.17371 70.65219 234.61768 -668.08366 0 Loop time of 0.0147011 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 = -668.083660239 -668.083660239 -668.083660239 Force two-norm initial, final = 0.402246 0.402246 Force max component initial, final = 0.257542 0.257542 Final line search alpha, max atom move = 7.40598e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012496 | 0.012496 | 0.012496 | 0.0 | 85.00 Neigh | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 4.66 Comm | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.13 Other | | 0.001092 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14384 -668.09097 -668.09097 -60.078533 51.986965 -29.175845 -203.04672 -668.09097 0 14400 -668.09372 -668.09372 -355.65809 -598.3503 -602.16949 133.54552 -668.09372 0 14404 -668.09499 -668.09499 215.49867 199.1619 269.54998 177.78415 -668.09499 0 Loop time of 0.0384881 on 1 procs for 20 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.090967131 -668.094994588 -668.094994588 Force two-norm initial, final = 0.303864 0.424399 Force max component initial, final = 0.222359 0.295186 Final line search alpha, max atom move = 4.36742e-08 1.2892e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027307 | 0.027307 | 0.027307 | 0.0 | 70.95 Neigh | 0.0072196 | 0.0072196 | 0.0072196 | 0.0 | 18.76 Comm | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 3.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.10 Other | | 0.002593 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14404 -668.10971 -668.10971 -116.59393 -50.667719 141.95616 -441.07022 -668.10971 0 14414 -668.11122 -668.11122 19.986332 28.48952 36.401602 -4.9321273 -668.11122 0 Loop time of 0.0314209 on 1 procs for 10 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 = -668.109705816 -668.111219209 -668.111219209 Force two-norm initial, final = 0.537763 0.0927918 Force max component initial, final = 0.482984 0.0398508 Final line search alpha, max atom move = 6.11411e-07 2.43652e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021992 | 0.021992 | 0.021992 | 0.0 | 69.99 Neigh | 0.0062776 | 0.0062776 | 0.0062776 | 0.0 | 19.98 Comm | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.002001 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14414 -668.13916 -668.13916 -381.20709 -265.06384 -108.5662 -769.99122 -668.13916 0 14425 -668.14323 -668.14323 103.25734 126.05001 -12.45888 196.1809 -668.14323 0 Loop time of 0.0278749 on 1 procs for 11 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 = -668.139160032 -668.143229329 -668.143229329 Force two-norm initial, final = 0.934956 0.295295 Force max component initial, final = 0.843068 0.21483 Final line search alpha, max atom move = 1.25182e-07 2.68929e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020192 | 0.020192 | 0.020192 | 0.0 | 72.44 Neigh | 0.0049467 | 0.0049467 | 0.0049467 | 0.0 | 17.75 Comm | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.001761 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14425 -668.19202 -668.19202 -346.14984 -176.36126 -169.8584 -692.22986 -668.19202 0 14445 -668.20074 -668.20074 205.11963 297.06154 82.192896 236.10444 -668.20074 0 Loop time of 0.0434792 on 1 procs for 20 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.192019124 -668.200739991 -668.200739991 Force two-norm initial, final = 0.844019 0.43261 Force max component initial, final = 0.757681 0.325025 Final line search alpha, max atom move = 5.86832e-08 1.90735e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027221 | 0.027221 | 0.027221 | 0.0 | 62.61 Neigh | 0.012138 | 0.012138 | 0.012138 | 0.0 | 27.92 Comm | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.06 Other | | 0.002388 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 34 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14445 -668.27289 -668.27289 -228.62648 104.85708 -81.455172 -709.28136 -668.27289 0 14459 -668.27858 -668.27858 176.01242 174.39802 -18.517552 372.15681 -668.27858 0 Loop time of 0.0337451 on 1 procs for 14 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 = -668.272886804 -668.278577984 -668.278577984 Force two-norm initial, final = 0.842521 0.474312 Force max component initial, final = 0.776022 0.407299 Final line search alpha, max atom move = 4.68293e-08 1.90735e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024185 | 0.024185 | 0.024185 | 0.0 | 71.67 Neigh | 0.0061481 | 0.0061481 | 0.0061481 | 0.0 | 18.22 Comm | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002197 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14459 -668.36699 -668.36699 -189.58897 186.88546 -192.82729 -562.82509 -668.36699 0 14486 -668.3796 -668.3796 175.18218 147.23789 184.68485 193.6238 -668.3796 0 Loop time of 0.0511429 on 1 procs for 27 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.366991252 -668.379595136 -668.379595136 Force two-norm initial, final = 0.758671 0.37264 Force max component initial, final = 0.61561 0.211823 Final line search alpha, max atom move = 4.50222e-08 9.53674e-09 Iterations, force evaluations = 27 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03613 | 0.03613 | 0.03613 | 0.0 | 70.64 Neigh | 0.0097911 | 0.0097911 | 0.0097911 | 0.0 | 19.14 Comm | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.11 Other | | 0.003372 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14486 -668.47808 -668.47808 -135.88548 329.60265 -7.6490396 -729.61006 -668.47808 0 14500 -668.48985 -668.48985 -158.04413 -189.19968 -155.93732 -128.99538 -668.48985 0 14507 -668.49012 -668.49012 243.69296 238.25358 226.56086 266.26444 -668.49012 0 Loop time of 0.0412571 on 1 procs for 21 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 = -668.478079571 -668.490120758 -668.490120758 Force two-norm initial, final = 0.968608 0.504751 Force max component initial, final = 0.797775 0.291231 Final line search alpha, max atom move = 4.10331e-08 1.19501e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028351 | 0.028351 | 0.028351 | 0.0 | 68.72 Neigh | 0.0088365 | 0.0088365 | 0.0088365 | 0.0 | 21.42 Comm | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.002569 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14507 -668.59151 -668.59151 -85.145998 424.07195 9.771386 -689.28133 -668.59151 0 14592 -668.61231 -668.61231 122.90192 321.00543 -62.533592 110.23391 -668.61231 0 Loop time of 0.139452 on 1 procs for 85 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 = -668.591514641 -668.612314795 -668.612314795 Force two-norm initial, final = 0.988365 0.388387 Force max component initial, final = 0.753447 0.350674 Final line search alpha, max atom move = 5.4391e-08 1.90735e-08 Iterations, force evaluations = 85 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1168 | 0.1168 | 0.1168 | 0.0 | 83.75 Neigh | 0.0080543 | 0.0080543 | 0.0080543 | 0.0 | 5.78 Comm | 0.0039499 | 0.0039499 | 0.0039499 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.10 Other | | 0.01052 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14592 -668.71782 -668.71782 -289.31363 374.95026 -296.68212 -946.20901 -668.71782 0 14600 -668.72316 -668.72316 -30.598231 -20.474167 -287.6216 216.30108 -668.72316 0 14603 -668.72321 -668.72321 202.32467 224.64855 196.76183 185.56362 -668.72321 0 Loop time of 0.0345268 on 1 procs for 11 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.717819774 -668.723212676 -668.723212676 Force two-norm initial, final = 1.20583 0.424293 Force max component initial, final = 1.03396 0.245315 Final line search alpha, max atom move = 3.88756e-08 9.53674e-09 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025668 | 0.025668 | 0.025668 | 0.0 | 74.34 Neigh | 0.0052519 | 0.0052519 | 0.0052519 | 0.0 | 15.21 Comm | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 3.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.00243 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14603 -668.81915 -668.81915 -284.33815 80.243071 -45.699664 -887.55787 -668.81915 0 14619 -668.83525 -668.83525 411.70305 334.96492 252.47544 647.66878 -668.83525 0 Loop time of 0.033664 on 1 procs for 16 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 = -668.819153002 -668.835251502 -668.835251502 Force two-norm initial, final = 1.06825 0.881592 Force max component initial, final = 0.969625 0.707839 Final line search alpha, max atom move = 1.05603e-08 7.47496e-09 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02468 | 0.02468 | 0.02468 | 0.0 | 73.31 Neigh | 0.0057158 | 0.0057158 | 0.0057158 | 0.0 | 16.98 Comm | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002149 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14619 -668.93215 -668.93215 -179.58938 -42.915488 13.351644 -509.20428 -668.93215 0 14640 -668.95047 -668.95047 199.91444 301.91481 241.03852 56.789973 -668.95047 0 Loop time of 0.0431221 on 1 procs for 21 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 = -668.932145694 -668.950467049 -668.950467049 Force two-norm initial, final = 0.631382 0.460355 Force max component initial, final = 0.556035 0.329571 Final line search alpha, max atom move = 3.32478e-08 1.09575e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030116 | 0.030116 | 0.030116 | 0.0 | 69.84 Neigh | 0.0087013 | 0.0087013 | 0.0087013 | 0.0 | 20.18 Comm | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.06 Other | | 0.002776 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14640 -669.03754 -669.03754 -446.35054 -281.99986 15.65506 -1072.7068 -669.03754 0 14667 -669.05166 -669.05166 323.28506 382.51849 365.24303 222.09367 -669.05166 0 Loop time of 0.049443 on 1 procs for 27 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 = -669.037542259 -669.051655688 -669.051655688 Force two-norm initial, final = 1.27262 0.647859 Force max component initial, final = 1.17104 0.417422 Final line search alpha, max atom move = 1.8286e-08 7.63297e-09 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032744 | 0.032744 | 0.032744 | 0.0 | 66.23 Neigh | 0.011799 | 0.011799 | 0.011799 | 0.0 | 23.86 Comm | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003119 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14667 -669.12388 -669.12388 -289.8474 -312.06662 189.24721 -746.7228 -669.12388 0 14700 -669.14567 -669.14567 -200.0992 263.46548 -292.14585 -571.61722 -669.14567 0 14705 -669.1469 -669.1469 337.45437 398.2512 366.67046 247.44147 -669.1469 0 Loop time of 0.0609658 on 1 procs for 38 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 = -669.123883462 -669.146902342 -669.146902342 Force two-norm initial, final = 0.972087 0.684558 Force max component initial, final = 0.814881 0.43449 Final line search alpha, max atom move = 2.19493e-08 9.53674e-09 Iterations, force evaluations = 38 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040488 | 0.040488 | 0.040488 | 0.0 | 66.41 Neigh | 0.014545 | 0.014545 | 0.014545 | 0.0 | 23.86 Comm | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 3.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.07 Other | | 0.00367 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14705 -669.2009 -669.2009 -98.178941 -213.75361 325.36302 -406.14623 -669.2009 0 14713 -669.20391 -669.20391 203.85999 344.34522 268.63782 -1.403054 -669.20391 0 Loop time of 0.0255489 on 1 procs for 8 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 = -669.200895566 -669.203906379 -669.203906379 Force two-norm initial, final = 0.679284 0.492439 Force max component initial, final = 0.443072 0.375694 Final line search alpha, max atom move = 5.07687e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020761 | 0.020761 | 0.020761 | 0.0 | 81.26 Neigh | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 7.88 Comm | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.13 Other | | 0.00199 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14713 -669.2235 -669.2235 31.976022 -28.123499 367.3723 -243.32074 -669.2235 0 14721 -669.2265 -669.2265 16.774016 98.686763 -53.022098 4.6573846 -669.2265 0 Loop time of 0.026078 on 1 procs for 8 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.223499647 -669.226504279 -669.226504279 Force two-norm initial, final = 0.501845 0.240418 Force max component initial, final = 0.400727 0.107658 Final line search alpha, max atom move = 1.87093e-07 2.01421e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019661 | 0.019661 | 0.019661 | 0.0 | 75.39 Neigh | 0.0037708 | 0.0037708 | 0.0037708 | 0.0 | 14.46 Comm | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.001772 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14721 -669.2118 -669.2118 145.72548 55.605861 200.00225 181.56833 -669.2118 0 14722 -669.2118 -669.2118 145.72548 55.605861 200.00225 181.56833 -669.2118 0 Loop time of 0.0164251 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 = -669.211797384 -669.211797384 -669.211797384 Force two-norm initial, final = 0.38772 0.38772 Force max component initial, final = 0.218161 0.218161 Final line search alpha, max atom move = 4.37143e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014006 | 0.014006 | 0.014006 | 0.0 | 85.27 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 4.17 Comm | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001258 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14722 -669.17064 -669.17064 513.23926 287.78926 560.34415 691.58437 -669.17064 0 14723 -669.17064 -669.17064 513.23926 287.78926 560.34415 691.58437 -669.17064 0 Loop time of 0.021138 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 = -669.170641954 -669.170641954 -669.170641954 Force two-norm initial, final = 1.08382 1.08382 Force max component initial, final = 0.754374 0.754374 Final line search alpha, max atom move = 6.32096e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017957 | 0.017957 | 0.017957 | 0.0 | 84.95 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 3.37 Comm | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001827 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3665 ave 3665 max 3665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14723 -669.11502 -669.11502 980.57808 581.40555 968.29858 1392.0301 -669.11502 0 14739 -669.12707 -669.12707 100.80468 211.67386 74.230379 16.509808 -669.12707 0 Loop time of 0.039161 on 1 procs for 16 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 = -669.115024127 -669.12707018 -669.12707018 Force two-norm initial, final = 2.02691 0.267076 Force max component initial, final = 1.51841 0.231007 Final line search alpha, max atom move = 1.65133e-07 3.8147e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026783 | 0.026783 | 0.026783 | 0.0 | 68.39 Neigh | 0.0083599 | 0.0083599 | 0.0083599 | 0.0 | 21.35 Comm | 0.001385 | 0.001385 | 0.001385 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002598 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14739 -669.07426 -669.07426 565.92521 434.11747 462.60467 801.0535 -669.07426 0 14740 -669.07426 -669.07426 565.92521 434.11747 462.60467 801.0535 -669.07426 0 Loop time of 0.017169 on 1 procs for 1 steps with 116 atoms 116.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.074255031 -669.074255031 -669.074255031 Force two-norm initial, final = 1.14014 1.14014 Force max component initial, final = 0.874081 0.874081 Final line search alpha, max atom move = 5.4553e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014743 | 0.014743 | 0.014743 | 0.0 | 85.87 Neigh | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 4.11 Comm | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001231 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14740 -669.0234 -669.0234 958.73948 494.97248 801.16461 1580.0813 -669.0234 0 14748 -669.03099 -669.03099 143.42952 112.42156 432.18896 -114.32195 -669.03099 0 Loop time of 0.0300882 on 1 procs for 8 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.023403486 -669.03098933 -669.03098933 Force two-norm initial, final = 2.04452 0.564997 Force max component initial, final = 1.72413 0.471923 Final line search alpha, max atom move = 2.12792e-08 1.00421e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023255 | 0.023255 | 0.023255 | 0.0 | 77.29 Neigh | 0.0036418 | 0.0036418 | 0.0036418 | 0.0 | 12.10 Comm | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002239 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14748 -668.99288 -668.99288 475.92759 104.73059 693.56141 629.49076 -668.99288 0 14752 -668.99296 -668.99296 93.799667 -206.7641 268.21489 219.9482 -668.99296 0 Loop time of 0.0283489 on 1 procs for 4 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 = -668.99288369 -668.992963615 -668.992963615 Force two-norm initial, final = 1.05848 0.506251 Force max component initial, final = 0.757072 0.292794 Final line search alpha, max atom move = 3.25715e-08 9.53674e-09 Iterations, force evaluations = 4 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021185 | 0.021185 | 0.021185 | 0.0 | 74.73 Neigh | 0.0041816 | 0.0041816 | 0.0041816 | 0.0 | 14.75 Comm | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.001993 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14752 -668.96352 -668.96352 368.96144 -239.00972 447.96513 897.9289 -668.96352 0 14753 -668.96352 -668.96352 368.96144 -239.00972 447.96513 897.9289 -668.96352 0 Loop time of 0.0197079 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 = -668.963515 -668.963515 -668.963515 Force two-norm initial, final = 1.16499 1.16499 Force max component initial, final = 0.980288 0.980288 Final line search alpha, max atom move = 4.86426e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016813 | 0.016813 | 0.016813 | 0.0 | 85.31 Neigh | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 3.42 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001625 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14753 -668.94494 -668.94494 591.39922 -245.71283 536.87935 1483.0311 -668.94494 0 14770 -668.95957 -668.95957 177.59339 208.11883 199.5921 125.06924 -668.95957 0 Loop time of 0.0347669 on 1 procs for 17 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.944943826 -668.959571242 -668.959571242 Force two-norm initial, final = 1.77936 0.36965 Force max component initial, final = 1.61906 0.227367 Final line search alpha, max atom move = 6.17051e-08 1.40297e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024505 | 0.024505 | 0.024505 | 0.0 | 70.48 Neigh | 0.0067677 | 0.0067677 | 0.0067677 | 0.0 | 19.47 Comm | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002214 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14770 -668.95648 -668.95648 337.71428 253.63403 199.07099 560.43781 -668.95648 0 14772 -668.95649 -668.95649 223.84301 144.81338 92.198217 434.51742 -668.95649 0 Loop time of 0.018348 on 1 procs for 2 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 = -668.956481859 -668.956486564 -668.956486564 Force two-norm initial, final = 0.724335 0.535224 Force max component initial, final = 0.611996 0.4745 Final line search alpha, max atom move = 4.0197e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014663 | 0.014663 | 0.014663 | 0.0 | 79.92 Neigh | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 9.39 Comm | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.00132 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14772 -668.9643 -668.9643 315.70576 218.3016 -0.94903326 729.76471 -668.9643 0 14775 -668.96438 -668.96438 55.960405 81.23945 88.402518 -1.7607517 -668.96438 0 Loop time of 0.020359 on 1 procs for 3 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.964299564 -668.964378901 -668.964378901 Force two-norm initial, final = 0.852818 0.228834 Force max component initial, final = 0.796933 0.0965695 Final line search alpha, max atom move = 1.30051e-07 1.2559e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016163 | 0.016163 | 0.016163 | 0.0 | 79.39 Neigh | 0.0020549 | 0.0020549 | 0.0020549 | 0.0 | 10.09 Comm | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001489 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14775 -668.9821 -668.9821 61.977462 141.81122 -93.169113 137.29028 -668.9821 0 14776 -668.9821 -668.9821 61.977462 141.81122 -93.169113 137.29028 -668.9821 0 Loop time of 0.0172241 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 = -668.982098027 -668.982098027 -668.982098027 Force two-norm initial, final = 0.318869 0.318869 Force max component initial, final = 0.154879 0.154879 Final line search alpha, max atom move = 6.15753e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014714 | 0.014714 | 0.014714 | 0.0 | 85.42 Neigh | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 4.08 Comm | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001289 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14776 -669.00737 -669.00737 -39.716167 120.66317 -353.5991 113.78743 -669.00737 0 14778 -669.00746 -669.00746 217.80476 227.24527 229.07781 197.09119 -669.00746 0 Loop time of 0.0200572 on 1 procs for 2 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.007372132 -669.007464776 -669.007464776 Force two-norm initial, final = 0.493498 0.480646 Force max component initial, final = 0.386184 0.250232 Final line search alpha, max atom move = 2.64734e-08 6.62449e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01679 | 0.01679 | 0.01679 | 0.0 | 83.71 Neigh | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 5.04 Comm | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.00161 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14778 -669.03719 -669.03719 -14.096856 41.871175 -91.076837 6.9150939 -669.03719 0 14788 -669.04219 -669.04219 366.84467 184.03903 604.58445 311.91053 -669.04219 0 Loop time of 0.025368 on 1 procs for 10 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 = -669.037192394 -669.042190036 -669.042190036 Force two-norm initial, final = 0.33315 0.777421 Force max component initial, final = 0.0994607 0.660315 Final line search alpha, max atom move = 1.07479e-08 7.09703e-09 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02193 | 0.02193 | 0.02193 | 0.0 | 86.45 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 2.82 Comm | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.12 Other | | 0.001958 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14788 -669.07378 -669.07378 18.643672 -188.04306 255.13278 -11.158709 -669.07378 0 14795 -669.07511 -669.07511 30.158596 86.384503 -176.35321 180.4445 -669.07511 0 Loop time of 0.0199769 on 1 procs for 7 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.073779717 -669.075113049 -669.075113049 Force two-norm initial, final = 0.39099 0.303728 Force max component initial, final = 0.278578 0.197047 Final line search alpha, max atom move = 9.17686e-08 1.80827e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017187 | 0.017187 | 0.017187 | 0.0 | 86.04 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 3.51 Comm | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001495 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14795 -669.10349 -669.10349 -339.0427 -348.90714 -499.59185 -168.62911 -669.10349 0 14800 -669.1041 -669.1041 23.771864 -449.7895 675.72188 -154.61679 -669.1041 0 14803 -669.10454 -669.10454 -33.384746 -7.209293 -112.16091 19.215961 -669.10454 0 Loop time of 0.023123 on 1 procs for 8 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.103492535 -669.104543848 -669.104543848 Force two-norm initial, final = 0.704499 0.139837 Force max component initial, final = 0.545491 0.122462 Final line search alpha, max atom move = 5.02157e-07 6.14949e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018624 | 0.018624 | 0.018624 | 0.0 | 80.54 Neigh | 0.0020092 | 0.0020092 | 0.0020092 | 0.0 | 8.69 Comm | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 3.05 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.001744 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14803 -669.12198 -669.12198 -262.5845 -243.87506 -341.71099 -202.16745 -669.12198 0 14816 -669.12269 -669.12269 -25.836697 55.414133 -186.17926 53.255038 -669.12269 0 Loop time of 0.0314779 on 1 procs for 13 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.12198264 -669.122693351 -669.122693351 Force two-norm initial, final = 0.517559 0.223961 Force max component initial, final = 0.373061 0.203235 Final line search alpha, max atom move = 1.90339e-07 3.86836e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023503 | 0.023503 | 0.023503 | 0.0 | 74.66 Neigh | 0.0045168 | 0.0045168 | 0.0045168 | 0.0 | 14.35 Comm | 0.001066 | 0.001066 | 0.001066 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002366 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14816 -669.11986 -669.11986 7.8897877 208.46474 -272.22211 87.426734 -669.11986 0 14817 -669.11986 -669.11986 7.8897877 208.46474 -272.22211 87.426734 -669.11986 0 Loop time of 0.0187151 on 1 procs for 1 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.119863746 -669.119863746 -669.119863746 Force two-norm initial, final = 0.388375 0.388375 Force max component initial, final = 0.29717 0.29717 Final line search alpha, max atom move = 6.41838e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016453 | 0.016453 | 0.016453 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001713 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14817 -669.09068 -669.09068 297.53926 704.8095 -212.25701 400.06528 -669.09068 0 14818 -669.09068 -669.09068 297.53926 704.8095 -212.25701 400.06528 -669.09068 0 Loop time of 0.0221841 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 = -669.090679727 -669.090679727 -669.090679727 Force two-norm initial, final = 0.92297 0.92297 Force max component initial, final = 0.769401 0.769401 Final line search alpha, max atom move = 1.2395e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019375 | 0.019375 | 0.019375 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.002155 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14818 -669.03362 -669.03362 739.76793 1342.5002 -55.823893 932.62752 -669.03362 0 14832 -669.03877 -669.03877 423.33367 396.64244 458.75327 414.60532 -669.03877 0 Loop time of 0.0384612 on 1 procs for 14 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.03362176 -669.038766205 -669.038766205 Force two-norm initial, final = 1.81489 0.804571 Force max component initial, final = 1.46553 0.501131 Final line search alpha, max atom move = 1.0099e-08 5.06094e-09 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029212 | 0.029212 | 0.029212 | 0.0 | 75.95 Neigh | 0.0048711 | 0.0048711 | 0.0048711 | 0.0 | 12.67 Comm | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.12 Other | | 0.003094 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14832 -668.96203 -668.96203 911.61812 977.06056 673.99889 1083.7949 -668.96203 0 14865 -668.96781 -668.96781 11.91726 -26.918521 7.9200387 54.750263 -668.96781 0 Loop time of 0.051924 on 1 procs for 33 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.962025714 -668.967806815 -668.967806815 Force two-norm initial, final = 1.77706 0.102312 Force max component initial, final = 1.1833 0.0597888 Final line search alpha, max atom move = 7.28171e-07 4.35364e-08 Iterations, force evaluations = 33 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038144 | 0.038144 | 0.038144 | 0.0 | 73.46 Neigh | 0.0083261 | 0.0083261 | 0.0083261 | 0.0 | 16.04 Comm | 0.0017557 | 0.0017557 | 0.0017557 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.10 Other | | 0.003649 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 23 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14865 -668.87775 -668.87775 468.46795 368.59754 242.50713 794.29917 -668.87775 0 14867 -668.87777 -668.87777 177.6109 89.135194 -25.459489 469.15699 -668.87777 0 Loop time of 0.02036 on 1 procs for 2 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 = -668.877749392 -668.877766328 -668.877766328 Force two-norm initial, final = 1.01863 0.570619 Force max component initial, final = 0.867579 0.512464 Final line search alpha, max atom move = 3.72192e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016437 | 0.016437 | 0.016437 | 0.0 | 80.73 Neigh | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 8.09 Comm | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001627 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14867 -668.76685 -668.76685 562.00144 252.25119 184.6914 1249.0617 -668.76685 0 14876 -668.77783 -668.77783 270.80907 267.85039 263.19436 281.38245 -668.77783 0 Loop time of 0.029145 on 1 procs for 9 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.766850291 -668.777831368 -668.777831368 Force two-norm initial, final = 1.50511 0.535053 Force max component initial, final = 1.36444 0.307294 Final line search alpha, max atom move = 3.8195e-08 1.17371e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020131 | 0.020131 | 0.020131 | 0.0 | 69.07 Neigh | 0.0060742 | 0.0060742 | 0.0060742 | 0.0 | 20.84 Comm | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.001882 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14876 -668.66101 -668.66101 574.75232 215.58198 464.81819 1043.8568 -668.66101 0 14877 -668.66101 -668.66101 574.75232 215.58198 464.81819 1043.8568 -668.66101 0 Loop time of 0.01598 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.661006246 -668.661006246 -668.661006246 Force two-norm initial, final = 1.31886 1.31886 Force max component initial, final = 1.1405 1.1405 Final line search alpha, max atom move = 4.18094e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013621 | 0.013621 | 0.013621 | 0.0 | 85.24 Neigh | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 4.02 Comm | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.13 Other | | 0.001242 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14877 -668.52941 -668.52941 814.0098 -15.283084 642.00756 1815.3049 -668.52941 0 14900 -668.55381 -668.55381 14.200807 -9.6424682 139.51065 -87.265757 -668.55381 0 14919 -668.5589 -668.5589 218.62891 521.27833 103.67397 30.934422 -668.5589 0 Loop time of 0.0622001 on 1 procs for 42 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 = -668.529412762 -668.558904979 -668.558904979 Force two-norm initial, final = 2.20444 0.589013 Force max component initial, final = 1.98337 0.570212 Final line search alpha, max atom move = 3.38875e-08 1.93231e-08 Iterations, force evaluations = 42 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0448 | 0.0448 | 0.0448 | 0.0 | 72.03 Neigh | 0.010621 | 0.010621 | 0.010621 | 0.0 | 17.07 Comm | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.10 Other | | 0.004504 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14919 -668.43806 -668.43806 425.15801 229.76839 272.1211 773.58452 -668.43806 0 14920 -668.43806 -668.43806 425.15801 229.76839 272.1211 773.58452 -668.43806 0 Loop time of 0.0175509 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 = -668.438063036 -668.438063036 -668.438063036 Force two-norm initial, final = 0.976006 0.976006 Force max component initial, final = 0.845585 0.845585 Final line search alpha, max atom move = 1.12783e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014643 | 0.014643 | 0.014643 | 0.0 | 83.43 Neigh | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 5.65 Comm | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.00139 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14920 -668.31297 -668.31297 653.41376 -9.1163603 417.09017 1552.2675 -668.31297 0 14946 -668.33168 -668.33168 32.045117 -55.941257 15.071457 137.00515 -668.33168 0 Loop time of 0.051795 on 1 procs for 26 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 = -668.31297266 -668.33167826 -668.33167826 Force two-norm initial, final = 1.85511 0.194497 Force max component initial, final = 1.69674 0.149726 Final line search alpha, max atom move = 2.98784e-07 4.47357e-08 Iterations, force evaluations = 26 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035888 | 0.035888 | 0.035888 | 0.0 | 69.29 Neigh | 0.010279 | 0.010279 | 0.010279 | 0.0 | 19.85 Comm | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003691 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14946 -668.33178 -668.33178 30.698219 -56.166436 13.520575 134.74052 -668.33178 0 14947 -668.33178 -668.33178 30.698219 -56.166436 13.520575 134.74052 -668.33178 0 Loop time of 0.0174599 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 = -668.331784145 -668.331784145 -668.331784145 Force two-norm initial, final = 0.192429 0.192429 Force max component initial, final = 0.147345 0.147345 Final line search alpha, max atom move = 2.58895e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014778 | 0.014778 | 0.014778 | 0.0 | 84.64 Neigh | 0.000669 | 0.000669 | 0.000669 | 0.0 | 3.83 Comm | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001478 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14947 -668.22684 -668.22684 357.48178 -44.499297 147.56248 969.38215 -668.22684 0 14958 -668.23209 -668.23209 56.629471 43.042139 68.049538 58.796736 -668.23209 0 Loop time of 0.038703 on 1 procs for 11 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.226839019 -668.232093222 -668.232093222 Force two-norm initial, final = 1.13486 0.209723 Force max component initial, final = 1.06007 0.0744357 Final line search alpha, max atom move = 2.56241e-07 1.90735e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026832 | 0.026832 | 0.026832 | 0.0 | 69.33 Neigh | 0.0075221 | 0.0075221 | 0.0075221 | 0.0 | 19.44 Comm | 0.001457 | 0.001457 | 0.001457 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.002856 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14958 -668.14846 -668.14846 459.05646 271.91539 193.2746 911.97938 -668.14846 0 14980 -668.16015 -668.16015 157.70182 184.1888 119.88616 169.03049 -668.16015 0 Loop time of 0.043195 on 1 procs for 22 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 = -668.148463608 -668.160151297 -668.160151297 Force two-norm initial, final = 1.10657 0.337746 Force max component initial, final = 0.997522 0.20154 Final line search alpha, max atom move = 9.18517e-08 1.85118e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029168 | 0.029168 | 0.029168 | 0.0 | 67.53 Neigh | 0.0096271 | 0.0096271 | 0.0096271 | 0.0 | 22.29 Comm | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.002827 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14980 -668.10385 -668.10385 583.62747 511.36437 240.10344 999.41461 -668.10385 0 15000 -668.11261 -668.11261 -387.84356 -822.59419 23.612151 -364.54863 -668.11261 0 15041 -668.12106 -668.12106 29.323786 19.989804 14.910294 53.071261 -668.12106 0 Loop time of 0.0803051 on 1 procs for 61 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 = -668.103851693 -668.121061596 -668.121061596 Force two-norm initial, final = 1.28108 0.0919217 Force max component initial, final = 1.0935 0.0580626 Final line search alpha, max atom move = 7.48123e-07 4.3438e-08 Iterations, force evaluations = 61 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058684 | 0.058684 | 0.058684 | 0.0 | 73.08 Neigh | 0.013372 | 0.013372 | 0.013372 | 0.0 | 16.65 Comm | 0.0026236 | 0.0026236 | 0.0026236 | 0.0 | 3.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.07 Other | | 0.005551 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 37 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15041 -668.09043 -668.09043 414.85589 338.14288 125.31908 781.10572 -668.09043 0 15080 -668.09653 -668.09653 183.97506 138.73912 167.74759 245.43847 -668.09653 0 Loop time of 0.0785542 on 1 procs for 39 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 = -668.090431871 -668.096534554 -668.096534554 Force two-norm initial, final = 0.969418 0.375099 Force max component initial, final = 0.855018 0.26864 Final line search alpha, max atom move = 6.81675e-08 1.83125e-08 Iterations, force evaluations = 39 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048095 | 0.048095 | 0.048095 | 0.0 | 61.23 Neigh | 0.02234 | 0.02234 | 0.02234 | 0.0 | 28.44 Comm | 0.0030324 | 0.0030324 | 0.0030324 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.07 Other | | 0.00503 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 50 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15080 -668.08283 -668.08283 479.91407 397.02487 251.02048 791.69687 -668.08283 0 15089 -668.08471 -668.08471 201.75164 211.75835 185.62898 207.86761 -668.08471 0 Loop time of 0.025193 on 1 procs for 9 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.082832451 -668.084713697 -668.084713697 Force two-norm initial, final = 1.02055 0.410873 Force max component initial, final = 0.86681 0.231897 Final line search alpha, max atom move = 5.065e-08 1.17456e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017891 | 0.017891 | 0.017891 | 0.0 | 71.02 Neigh | 0.0047712 | 0.0047712 | 0.0047712 | 0.0 | 18.94 Comm | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.001637 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15089 -668.08034 -668.08034 373.45868 375.0853 226.88353 518.4072 -668.08034 0 15091 -668.08035 -668.08035 293.76019 294.42774 151.557 435.29583 -668.08035 0 Loop time of 0.021734 on 1 procs for 2 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 = -668.080342748 -668.080354897 -668.080354897 Force two-norm initial, final = 0.756622 0.615227 Force max component initial, final = 0.567707 0.476699 Final line search alpha, max atom move = 2.00058e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017949 | 0.017949 | 0.017949 | 0.0 | 82.58 Neigh | 0.001368 | 0.001368 | 0.001368 | 0.0 | 6.29 Comm | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001745 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15091 -668.07975 -668.07975 323.2791 338.61278 143.41283 487.81168 -668.07975 0 15092 -668.07975 -668.07975 323.2791 338.61278 143.41283 487.81168 -668.07975 0 Loop time of 0.0206439 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 = -668.079754989 -668.079754989 -668.079754989 Force two-norm initial, final = 0.684422 0.684422 Force max component initial, final = 0.534217 0.534217 Final line search alpha, max atom move = 1.78518e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017218 | 0.017218 | 0.017218 | 0.0 | 83.40 Neigh | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 5.03 Comm | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001767 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15092 -668.08233 -668.08233 202.64453 252.97672 83.094894 271.86197 -668.08233 0 15093 -668.08233 -668.08233 202.64453 252.97672 83.094894 271.86197 -668.08233 0 Loop time of 0.0203559 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 = -668.082325414 -668.082325414 -668.082325414 Force two-norm initial, final = 0.43895 0.43895 Force max component initial, final = 0.297724 0.297724 Final line search alpha, max atom move = 6.40643e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016835 | 0.016835 | 0.016835 | 0.0 | 82.71 Neigh | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 4.58 Comm | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001954 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15093 -668.0896 -668.0896 -43.282843 65.053737 -19.075531 -175.82673 -668.0896 0 15100 -668.09122 -668.09122 -95.341211 -96.4327 -97.209536 -92.381397 -668.09122 0 15113 -668.09332 -668.09332 37.751383 60.151466 65.711022 -12.608339 -668.09332 0 Loop time of 0.0592611 on 1 procs for 20 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.089598931 -668.093322547 -668.093322547 Force two-norm initial, final = 0.283897 0.126006 Force max component initial, final = 0.192553 0.071959 Final line search alpha, max atom move = 5.6339e-07 4.0541e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031633 | 0.031633 | 0.031633 | 0.0 | 53.38 Neigh | 0.0059006 | 0.0059006 | 0.0059006 | 0.0 | 9.96 Comm | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 2.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.02032 | | | 34.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15113 -668.10989 -668.10989 -305.06456 -197.60489 -66.338604 -651.25018 -668.10989 0 15143 -668.11263 -668.11263 -86.15798 -236.26443 -161.94658 139.73707 -668.11263 0 Loop time of 0.060272 on 1 procs for 30 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.109893031 -668.112626913 -668.112626913 Force two-norm initial, final = 0.767087 0.353009 Force max component initial, final = 0.71315 0.258639 Final line search alpha, max atom move = 5.82339e-08 1.50615e-08 Iterations, force evaluations = 30 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040585 | 0.040585 | 0.040585 | 0.0 | 67.34 Neigh | 0.013547 | 0.013547 | 0.013547 | 0.0 | 22.48 Comm | 0.0022099 | 0.0022099 | 0.0022099 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.003881 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 35 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15143 -668.14481 -668.14481 -498.714 -535.4563 -309.55778 -651.12792 -668.14481 0 15150 -668.14703 -668.14703 185.75643 241.11994 130.93839 185.21096 -668.14703 0 Loop time of 0.0362279 on 1 procs for 7 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.144812537 -668.147031295 -668.147031295 Force two-norm initial, final = 1.00474 0.371701 Force max component initial, final = 0.712878 0.263947 Final line search alpha, max atom move = 6.1601e-08 1.62594e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030039 | 0.030039 | 0.030039 | 0.0 | 82.92 Neigh | 0.0031323 | 0.0031323 | 0.0031323 | 0.0 | 8.65 Comm | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.12 Other | | 0.002097 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15150 -668.1972 -668.1972 -261.11573 -54.699856 -24.684932 -703.96241 -668.1972 0 15169 -668.20369 -668.20369 27.295819 -22.602476 32.932843 71.557091 -668.20369 0 Loop time of 0.0446889 on 1 procs for 19 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 = -668.197196856 -668.203692477 -668.203692477 Force two-norm initial, final = 0.827559 0.176649 Force max component initial, final = 0.770471 0.0783316 Final line search alpha, max atom move = 2.43497e-07 1.90735e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029193 | 0.029193 | 0.029193 | 0.0 | 65.32 Neigh | 0.011018 | 0.011018 | 0.011018 | 0.0 | 24.66 Comm | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.002782 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15169 -668.27865 -668.27865 -405.96908 -201.59785 -132.1557 -884.15368 -668.27865 0 15180 -668.28377 -668.28377 41.861084 27.559971 27.026056 70.997226 -668.28377 0 Loop time of 0.0346899 on 1 procs for 11 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.278650213 -668.283774649 -668.283774649 Force two-norm initial, final = 1.03027 0.181728 Force max component initial, final = 0.967376 0.0776953 Final line search alpha, max atom move = 2.00643e-07 1.5589e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024434 | 0.024434 | 0.024434 | 0.0 | 70.44 Neigh | 0.0067921 | 0.0067921 | 0.0067921 | 0.0 | 19.58 Comm | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002232 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15180 -668.37396 -668.37396 -320.04345 56.231284 -148.40648 -867.95516 -668.37396 0 15193 -668.38269 -668.38269 155.53396 163.14074 206.85327 96.607867 -668.38269 0 Loop time of 0.040375 on 1 procs for 13 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 = -668.373956184 -668.382694157 -668.382694157 Force two-norm initial, final = 1.01322 0.374871 Force max component initial, final = 0.949373 0.226187 Final line search alpha, max atom move = 8.43262e-08 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027368 | 0.027368 | 0.027368 | 0.0 | 67.78 Neigh | 0.0087285 | 0.0087285 | 0.0087285 | 0.0 | 21.62 Comm | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.10 Other | | 0.002761 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15193 -668.48371 -668.48371 -157.59909 355.66889 11.176374 -839.64253 -668.48371 0 15200 -668.49431 -668.49431 201.35941 391.47849 -74.410881 287.01062 -668.49431 0 15223 -668.50285 -668.50285 520.89416 604.98843 588.50061 369.19345 -668.50285 0 Loop time of 0.0545988 on 1 procs for 30 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.483713367 -668.502846616 -668.502846616 Force two-norm initial, final = 1.0377 1.01138 Force max component initial, final = 0.918079 0.660958 Final line search alpha, max atom move = 9.50633e-09 6.28329e-09 Iterations, force evaluations = 30 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035767 | 0.035767 | 0.035767 | 0.0 | 65.51 Neigh | 0.013438 | 0.013438 | 0.013438 | 0.0 | 24.61 Comm | 0.0019705 | 0.0019705 | 0.0019705 | 0.0 | 3.61 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003366 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 38 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15223 -668.60933 -668.60933 184.8881 796.73475 375.53366 -617.60412 -668.60933 0 15251 -668.62087 -668.62087 185.91834 175.58907 209.68341 172.48253 -668.62087 0 Loop time of 0.06952 on 1 procs for 28 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 = -668.609331797 -668.620873867 -668.620873867 Force two-norm initial, final = 1.22753 0.390876 Force max component initial, final = 0.87073 0.229107 Final line search alpha, max atom move = 5.83097e-08 1.33591e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049767 | 0.049767 | 0.049767 | 0.0 | 71.59 Neigh | 0.012709 | 0.012709 | 0.012709 | 0.0 | 18.28 Comm | 0.0022058 | 0.0022058 | 0.0022058 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.08 Other | | 0.004784 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15251 -668.7283 -668.7283 -235.41118 221.38534 -22.102461 -905.51641 -668.7283 0 15260 -668.73467 -668.73467 1.9391403 -6.7051214 -76.263086 88.785628 -668.73467 0 Loop time of 0.0342331 on 1 procs for 9 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.728301182 -668.734674412 -668.734674412 Force two-norm initial, final = 1.09665 0.190808 Force max component initial, final = 0.989418 0.0970522 Final line search alpha, max atom move = 2.10989e-07 2.0477e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025424 | 0.025424 | 0.025424 | 0.0 | 74.27 Neigh | 0.005028 | 0.005028 | 0.005028 | 0.0 | 14.69 Comm | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.12 Other | | 0.002618 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15260 -668.83355 -668.83355 -502.12077 -168.60306 -320.28722 -1017.472 -668.83355 0 15270 -668.8432 -668.8432 315.88138 362.17569 391.0278 194.44066 -668.8432 0 Loop time of 0.0335691 on 1 procs for 10 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.833554676 -668.843197629 -668.843197629 Force two-norm initial, final = 1.24535 0.660639 Force max component initial, final = 1.11156 0.427056 Final line search alpha, max atom move = 2.23314e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023956 | 0.023956 | 0.023956 | 0.0 | 71.36 Neigh | 0.0062437 | 0.0062437 | 0.0062437 | 0.0 | 18.60 Comm | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.00224 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15270 -668.93589 -668.93589 -273.93975 -29.389828 146.8967 -939.32613 -668.93589 0 15300 -668.96041 -668.96041 -669.22718 -582.02304 -670.69913 -754.95937 -668.96041 0 15303 -668.96067 -668.96067 202.23181 256.62524 175.56649 174.50371 -668.96067 0 Loop time of 0.0727811 on 1 procs for 33 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 = -668.935886342 -668.96066661 -668.96066661 Force two-norm initial, final = 1.10137 0.429318 Force max component initial, final = 1.02576 0.280096 Final line search alpha, max atom move = 3.78994e-08 1.06155e-08 Iterations, force evaluations = 33 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04624 | 0.04624 | 0.04624 | 0.0 | 63.53 Neigh | 0.019402 | 0.019402 | 0.019402 | 0.0 | 26.66 Comm | 0.0024185 | 0.0024185 | 0.0024185 | 0.0 | 3.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.08 Other | | 0.004636 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15303 -669.04635 -669.04635 -448.99812 -340.37676 -52.916613 -953.70097 -669.04635 0 15320 -669.06175 -669.06175 80.115633 296.88106 61.119696 -117.65386 -669.06175 0 Loop time of 0.044085 on 1 procs for 17 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.046353273 -669.061748504 -669.061748504 Force two-norm initial, final = 1.18876 0.410728 Force max component initial, final = 1.0411 0.324018 Final line search alpha, max atom move = 5.92778e-08 1.92071e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031725 | 0.031725 | 0.031725 | 0.0 | 71.96 Neigh | 0.0079291 | 0.0079291 | 0.0079291 | 0.0 | 17.99 Comm | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.002914 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 21 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15320 -669.13659 -669.13659 -522.71566 -391.78212 -96.625482 -1079.7394 -669.13659 0 15331 -669.14117 -669.14117 119.39886 303.95814 -12.694056 66.932487 -669.14117 0 Loop time of 0.0313189 on 1 procs for 11 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.136589935 -669.141169454 -669.141169454 Force two-norm initial, final = 1.29339 0.388173 Force max component initial, final = 1.17834 0.33167 Final line search alpha, max atom move = 5.70093e-08 1.89083e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022686 | 0.022686 | 0.022686 | 0.0 | 72.43 Neigh | 0.0054207 | 0.0054207 | 0.0054207 | 0.0 | 17.31 Comm | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002134 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15331 -669.18928 -669.18928 -319.75759 -313.28756 -71.110457 -574.87476 -669.18928 0 15346 -669.1997 -669.1997 209.8064 -76.044736 215.81541 489.64852 -669.1997 0 Loop time of 0.0408211 on 1 procs for 15 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.189282283 -669.199696607 -669.199696607 Force two-norm initial, final = 0.763203 0.612334 Force max component initial, final = 0.627211 0.534367 Final line search alpha, max atom move = 1.78468e-08 9.53674e-09 Iterations, force evaluations = 15 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029644 | 0.029644 | 0.029644 | 0.0 | 72.62 Neigh | 0.0067985 | 0.0067985 | 0.0067985 | 0.0 | 16.65 Comm | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002937 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15346 -669.21644 -669.21644 51.038057 -426.26647 309.96256 269.41808 -669.21644 0 15375 -669.23593 -669.23593 364.34108 431.81482 338.78056 322.42786 -669.23593 0 Loop time of 0.0555921 on 1 procs for 29 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 = -669.216441211 -669.235934372 -669.235934372 Force two-norm initial, final = 0.674796 0.761173 Force max component initial, final = 0.46497 0.471146 Final line search alpha, max atom move = 1.55328e-08 7.3182e-09 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038649 | 0.038649 | 0.038649 | 0.0 | 69.52 Neigh | 0.010961 | 0.010961 | 0.010961 | 0.0 | 19.72 Comm | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003979 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15375 -669.21831 -669.21831 501.5704 380.11178 611.81673 512.78267 -669.21831 0 15378 -669.21832 -669.21832 470.06305 349.73137 579.02591 481.43186 -669.21832 0 Loop time of 0.0280931 on 1 procs for 3 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.218308424 -669.218315398 -669.218315398 Force two-norm initial, final = 1.0249 0.969794 Force max component initial, final = 0.667275 0.631516 Final line search alpha, max atom move = 7.55068e-09 4.76837e-09 Iterations, force evaluations = 3 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023383 | 0.023383 | 0.023383 | 0.0 | 83.24 Neigh | 0.0022538 | 0.0022538 | 0.0022538 | 0.0 | 8.02 Comm | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.001708 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15378 -669.17311 -669.17311 827.33758 550.86556 948.60518 982.54202 -669.17311 0 15379 -669.17311 -669.17311 827.33758 550.86556 948.60518 982.54202 -669.17311 0 Loop time of 0.02301 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.173114969 -669.173114969 -669.173114969 Force two-norm initial, final = 1.66923 1.66923 Force max component initial, final = 1.07162 1.07162 Final line search alpha, max atom move = 4.4497e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019212 | 0.019212 | 0.019212 | 0.0 | 83.50 Neigh | 0.001055 | 0.001055 | 0.001055 | 0.0 | 4.58 Comm | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.002056 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15379 -669.11319 -669.11319 1271.3811 803.66474 1357.0738 1653.4048 -669.11319 0 15387 -669.12577 -669.12577 20.584776 -63.310685 143.31905 -18.254035 -669.12577 0 Loop time of 0.0299599 on 1 procs for 8 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 = -669.113188291 -669.125767713 -669.125767713 Force two-norm initial, final = 2.56553 0.286834 Force max component initial, final = 1.8033 0.15638 Final line search alpha, max atom move = 1.21969e-07 1.90735e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021296 | 0.021296 | 0.021296 | 0.0 | 71.08 Neigh | 0.0054853 | 0.0054853 | 0.0054853 | 0.0 | 18.31 Comm | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002151 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15387 -669.069 -669.069 459.57984 122.50265 525.1674 731.06947 -669.069 0 15390 -669.06902 -669.06902 69.197761 -202.41307 123.12888 286.87748 -669.06902 0 Loop time of 0.0294662 on 1 procs for 3 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.068999982 -669.069015012 -669.069015012 Force two-norm initial, final = 1.03023 0.493552 Force max component initial, final = 0.797727 0.313052 Final line search alpha, max atom move = 3.04638e-08 9.53674e-09 Iterations, force evaluations = 3 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023522 | 0.023522 | 0.023522 | 0.0 | 79.83 Neigh | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 8.44 Comm | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002536 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15390 -669.01449 -669.01449 437.12421 -171.80144 453.47954 1029.6945 -669.01449 0 15391 -669.01449 -669.01449 437.12421 -171.80144 453.47954 1029.6945 -669.01449 0 Loop time of 0.0235479 on 1 procs for 1 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.014491926 -669.014491926 -669.014491926 Force two-norm initial, final = 1.30406 1.30406 Force max component initial, final = 1.12374 1.12374 Final line search alpha, max atom move = 4.24332e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020677 | 0.020677 | 0.020677 | 0.0 | 87.81 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 3.27 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 2.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.00155 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15391 -668.96665 -668.96665 739.78944 -228.98328 709.48218 1738.8694 -668.96665 0 15400 -668.98548 -668.98548 -217.77499 -283.69097 -173.89837 -195.73564 -668.98548 0 15404 -668.98592 -668.98592 587.73537 574.75676 521.23877 667.21057 -668.98592 0 Loop time of 0.0381579 on 1 procs for 13 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 = -668.966647257 -668.985924374 -668.985924374 Force two-norm initial, final = 2.12839 1.17198 Force max component initial, final = 1.89768 0.727714 Final line search alpha, max atom move = 6.55253e-09 4.76837e-09 Iterations, force evaluations = 13 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026557 | 0.026557 | 0.026557 | 0.0 | 69.60 Neigh | 0.0075791 | 0.0075791 | 0.0075791 | 0.0 | 19.86 Comm | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 3.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002634 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 17 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15404 -668.9567 -668.9567 855.95434 540.77375 692.12727 1334.962 -668.9567 0 15420 -668.96376 -668.96376 142.7031 111.76223 118.28107 198.06602 -668.96376 0 Loop time of 0.0522542 on 1 procs for 16 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.956701681 -668.963764401 -668.963764401 Force two-norm initial, final = 1.77569 0.350047 Force max component initial, final = 1.45718 0.216171 Final line search alpha, max atom move = 8.82334e-08 1.90735e-08 Iterations, force evaluations = 16 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035285 | 0.035285 | 0.035285 | 0.0 | 67.52 Neigh | 0.011256 | 0.011256 | 0.011256 | 0.0 | 21.54 Comm | 0.0019403 | 0.0019403 | 0.0019403 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.10 Other | | 0.003724 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15420 -668.94577 -668.94577 362.05552 107.59834 202.22322 776.34499 -668.94577 0 15421 -668.94577 -668.94577 362.05552 107.59834 202.22322 776.34499 -668.94577 0 Loop time of 0.0235701 on 1 procs for 1 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.945766811 -668.945766811 -668.945766811 Force two-norm initial, final = 0.92295 0.92295 Force max component initial, final = 0.847627 0.847627 Final line search alpha, max atom move = 1.12511e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020977 | 0.020977 | 0.020977 | 0.0 | 89.00 Neigh | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 2.78 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.06 Other | | 0.001429 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15421 -668.94001 -668.94001 524.25888 147.78856 189.68763 1235.3004 -668.94001 0 15445 -668.95797 -668.95797 170.23306 124.91049 136.79027 248.99841 -668.95797 0 Loop time of 0.042279 on 1 procs for 24 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.940014631 -668.95796908 -668.95796908 Force two-norm initial, final = 1.40798 0.354495 Force max component initial, final = 1.34872 0.271771 Final line search alpha, max atom move = 7.87037e-08 2.13894e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027936 | 0.027936 | 0.027936 | 0.0 | 66.07 Neigh | 0.01012 | 0.01012 | 0.01012 | 0.0 | 23.94 Comm | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.0026 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15445 -668.96655 -668.96655 256.90606 199.12312 38.108052 533.48702 -668.96655 0 15446 -668.96655 -668.96655 256.90606 199.12312 38.108052 533.48702 -668.96655 0 Loop time of 0.018234 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 = -668.966547185 -668.966547185 -668.966547185 Force two-norm initial, final = 0.633072 0.633072 Force max component initial, final = 0.582606 0.582606 Final line search alpha, max atom move = 1.63691e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015561 | 0.015561 | 0.015561 | 0.0 | 85.34 Neigh | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 3.66 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001456 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15446 -668.98485 -668.98485 257.89917 258.07108 -148.30701 663.93345 -668.98485 0 15476 -668.99005 -668.99005 199.68224 612.87719 -334.96301 321.13255 -668.99005 0 Loop time of 0.0635321 on 1 procs for 30 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 = -668.984846484 -668.990050567 -668.990050567 Force two-norm initial, final = 0.803461 0.844652 Force max component initial, final = 0.725063 0.66952 Final line search alpha, max atom move = 1.65047e-08 1.10502e-08 Iterations, force evaluations = 30 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045305 | 0.045305 | 0.045305 | 0.0 | 71.31 Neigh | 0.01111 | 0.01111 | 0.01111 | 0.0 | 17.49 Comm | 0.0022287 | 0.0022287 | 0.0022287 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.12 Other | | 0.004812 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15476 -669.01561 -669.01561 83.686244 577.18326 -595.99611 269.87158 -669.01561 0 15485 -669.01638 -669.01638 34.255762 36.809734 -48.225706 114.18326 -669.01638 0 Loop time of 0.0298228 on 1 procs for 9 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.015613757 -669.016382717 -669.016382717 Force two-norm initial, final = 0.960281 0.147553 Force max component initial, final = 0.650916 0.124697 Final line search alpha, max atom move = 3.20735e-07 3.99947e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02089 | 0.02089 | 0.02089 | 0.0 | 70.05 Neigh | 0.005749 | 0.005749 | 0.005749 | 0.0 | 19.28 Comm | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002029 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15485 -669.04633 -669.04633 -207.63363 -161.58954 -365.79691 -95.514456 -669.04633 0 15487 -669.04638 -669.04638 47.519779 86.732376 -76.600568 132.42753 -669.04638 0 Loop time of 0.0197821 on 1 procs for 2 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 = -669.046326174 -669.046378163 -669.046378163 Force two-norm initial, final = 0.460771 0.218171 Force max component initial, final = 0.399509 0.144621 Final line search alpha, max atom move = 1.2711e-07 1.83827e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017198 | 0.017198 | 0.017198 | 0.0 | 86.94 Neigh | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 3.48 Comm | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001337 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15487 -669.0761 -669.0761 -308.81926 -307.03052 -417.07174 -202.35552 -669.0761 0 15496 -669.07835 -669.07835 53.63564 58.216545 22.976546 79.713829 -669.07835 0 Loop time of 0.0249388 on 1 procs for 9 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 = -669.076098702 -669.078346791 -669.078346791 Force two-norm initial, final = 0.652366 0.131657 Force max component initial, final = 0.455467 0.0870382 Final line search alpha, max atom move = 3.96077e-07 3.44738e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01999 | 0.01999 | 0.01999 | 0.0 | 80.16 Neigh | 0.0022705 | 0.0022705 | 0.0022705 | 0.0 | 9.10 Comm | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001824 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15496 -669.10551 -669.10551 -317.55931 -384.77755 -293.10765 -274.79273 -669.10551 0 15498 -669.10558 -669.10558 6.2573495 -48.429435 29.502245 37.699238 -669.10558 0 Loop time of 0.0223038 on 1 procs for 2 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 = -669.105509258 -669.105581558 -669.105581558 Force two-norm initial, final = 0.625888 0.168515 Force max component initial, final = 0.420135 0.052876 Final line search alpha, max atom move = 3.2146e-07 1.69975e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019586 | 0.019586 | 0.019586 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.13 Other | | 0.002088 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15498 -669.12086 -669.12086 -214.59257 -289.19162 -178.96921 -175.61687 -669.12086 0 15500 -669.12094 -669.12094 -140.04394 272.45457 -331.71034 -360.87604 -669.12094 0 15506 -669.12333 -669.12333 16.344919 -6.326693 4.6198396 50.74161 -669.12333 0 Loop time of 0.0305109 on 1 procs for 8 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.120861016 -669.123328033 -669.123328033 Force two-norm initial, final = 0.474361 0.107856 Force max component initial, final = 0.315729 0.055393 Final line search alpha, max atom move = 7.05108e-07 3.90581e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026976 | 0.026976 | 0.026976 | 0.0 | 88.41 Neigh | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 2.18 Comm | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 2.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002141 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15506 -669.11919 -669.11919 65.580993 167.60163 -71.623086 100.76443 -669.11919 0 15507 -669.11919 -669.11919 65.580993 167.60163 -71.623086 100.76443 -669.11919 0 Loop time of 0.0160191 on 1 procs for 1 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.119191549 -669.119191549 -669.119191549 Force two-norm initial, final = 0.248505 0.248505 Force max component initial, final = 0.182962 0.182962 Final line search alpha, max atom move = 1.04248e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01417 | 0.01417 | 0.01417 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001399 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15507 -669.08858 -669.08858 367.37402 677.35433 -4.0249817 428.7927 -669.08858 0 15509 -669.0886 -669.0886 125.04836 400.9415 -207.4848 181.68838 -669.0886 0 Loop time of 0.022033 on 1 procs for 2 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.088578366 -669.088599654 -669.088599654 Force two-norm initial, final = 0.896742 0.566027 Force max component initial, final = 0.739434 0.437703 Final line search alpha, max atom move = 2.17882e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01924 | 0.01924 | 0.01924 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.12 Other | | 0.002079 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15509 -669.03021 -669.03021 573.05374 1040.3771 -46.583218 725.36736 -669.03021 0 15512 -669.03049 -669.03049 123.52881 62.362635 234.61131 73.612481 -669.03049 0 Loop time of 0.0246 on 1 procs for 3 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.030210873 -669.030488497 -669.030488497 Force two-norm initial, final = 1.44053 0.475909 Force max component initial, final = 1.13583 0.256301 Final line search alpha, max atom move = 2.65158e-08 6.79603e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021628 | 0.021628 | 0.021628 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.15 Other | | 0.002255 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15512 -668.94593 -668.94593 604.52335 629.70827 427.5237 756.33807 -668.94593 0 15521 -668.96095 -668.96095 155.11691 83.559075 133.97688 247.81477 -668.96095 0 Loop time of 0.026469 on 1 procs for 9 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 = -668.945932975 -668.960953334 -668.960953334 Force two-norm initial, final = 1.34052 0.358416 Force max component initial, final = 0.825866 0.270641 Final line search alpha, max atom move = 5.08372e-08 1.37586e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020269 | 0.020269 | 0.020269 | 0.0 | 76.58 Neigh | 0.0034888 | 0.0034888 | 0.0034888 | 0.0 | 13.18 Comm | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.001783 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15521 -668.86619 -668.86619 597.95929 459.75361 353.03133 981.09293 -668.86619 0 15522 -668.86619 -668.86619 597.95929 459.75361 353.03133 981.09293 -668.86619 0 Loop time of 0.0231779 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 = -668.866188799 -668.866188799 -668.866188799 Force two-norm initial, final = 1.28419 1.28419 Force max component initial, final = 1.07152 1.07152 Final line search alpha, max atom move = 4.45008e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019839 | 0.019839 | 0.019839 | 0.0 | 85.59 Neigh | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 2.93 Comm | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001969 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15522 -668.75038 -668.75038 975.60403 610.10303 552.88331 1763.8258 -668.75038 0 15568 -668.77348 -668.77348 160.92101 60.638112 -145.05675 567.18167 -668.77348 0 Loop time of 0.088469 on 1 procs for 46 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 = -668.750377772 -668.77348464 -668.77348464 Force two-norm initial, final = 2.212 0.645303 Force max component initial, final = 1.9264 0.619533 Final line search alpha, max atom move = 1.69345e-08 1.04915e-08 Iterations, force evaluations = 46 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054625 | 0.054625 | 0.054625 | 0.0 | 61.74 Neigh | 0.024717 | 0.024717 | 0.024717 | 0.0 | 27.94 Comm | 0.0034895 | 0.0034895 | 0.0034895 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.08 Other | | 0.005571 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 64 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15568 -668.65852 -668.65852 463.44077 -0.38975563 59.415687 1331.2964 -668.65852 0 15578 -668.66243 -668.66243 107.68709 63.766524 48.722579 210.57217 -668.66243 0 Loop time of 0.0319359 on 1 procs for 10 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 = -668.658517168 -668.662433211 -668.662433211 Force two-norm initial, final = 1.48656 0.283773 Force max component initial, final = 1.45468 0.23001 Final line search alpha, max atom move = 8.29245e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02387 | 0.02387 | 0.02387 | 0.0 | 74.74 Neigh | 0.0052111 | 0.0052111 | 0.0052111 | 0.0 | 16.32 Comm | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.001791 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15578 -668.54179 -668.54179 344.05857 -159.77056 238.37354 953.57272 -668.54179 0 15588 -668.54579 -668.54579 119.66904 57.719934 111.49274 189.79445 -668.54579 0 Loop time of 0.07026 on 1 procs for 10 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.541788468 -668.545786432 -668.545786432 Force two-norm initial, final = 1.12024 0.312514 Force max component initial, final = 1.04216 0.207384 Final line search alpha, max atom move = 9.19718e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048007 | 0.048007 | 0.048007 | 0.0 | 68.33 Neigh | 0.014596 | 0.014596 | 0.014596 | 0.0 | 20.77 Comm | 0.0051155 | 0.0051155 | 0.0051155 | 0.0 | 7.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.07 Other | | 0.002495 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15588 -668.42465 -668.42465 322.22039 -231.99758 279.8817 918.77706 -668.42465 0 15600 -668.4289 -668.4289 -133.30518 -276.4742 -259.64555 136.2042 -668.4289 0 15640 -668.43788 -668.43788 2.200461 105.49277 89.009598 -187.90099 -668.43788 0 Loop time of 0.189343 on 1 procs for 52 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.424652618 -668.437879947 -668.437879947 Force two-norm initial, final = 1.10255 0.270005 Force max component initial, final = 1.00432 0.205324 Final line search alpha, max atom move = 1.38534e-07 2.84444e-08 Iterations, force evaluations = 52 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1069 | 0.1069 | 0.1069 | 0.0 | 56.46 Neigh | 0.046764 | 0.046764 | 0.046764 | 0.0 | 24.70 Comm | 0.011845 | 0.011845 | 0.011845 | 0.0 | 6.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Other | | 0.02374 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 76 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15640 -668.32277 -668.32277 250.65205 -86.803586 237.81112 600.94861 -668.32277 0 15643 -668.32286 -668.32286 304.96643 341.96761 323.15633 249.77536 -668.32286 0 Loop time of 0.0458519 on 1 procs for 3 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.322766462 -668.322857761 -668.322857761 Force two-norm initial, final = 0.787699 0.6691 Force max component initial, final = 0.657073 0.374 Final line search alpha, max atom move = 1.45769e-08 5.45174e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041445 | 0.041445 | 0.041445 | 0.0 | 90.39 Neigh | 0.0016732 | 0.0016732 | 0.0016732 | 0.0 | 3.65 Comm | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.05 Other | | 0.002002 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15643 -668.32806 -668.32806 249.12363 334.27019 255.48112 157.61956 -668.32806 0 15644 -668.32806 -668.32806 249.12363 334.27019 255.48112 157.61956 -668.32806 0 Loop time of 0.0323591 on 1 procs for 1 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.328063141 -668.328063141 -668.328063141 Force two-norm initial, final = 0.577465 0.577465 Force max component initial, final = 0.365485 0.365485 Final line search alpha, max atom move = 2.60934e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030241 | 0.030241 | 0.030241 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.06 Other | | 0.001576 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15644 -668.21846 -668.21846 576.99934 340.58549 389.26531 1001.1472 -668.21846 0 15680 -668.23629 -668.23629 129.31626 22.746613 138.93555 226.26661 -668.23629 0 Loop time of 0.15318 on 1 procs for 36 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.218464595 -668.236293414 -668.236293414 Force two-norm initial, final = 1.37374 0.314138 Force max component initial, final = 1.09464 0.247415 Final line search alpha, max atom move = 7.7091e-08 1.90735e-08 Iterations, force evaluations = 36 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075155 | 0.075155 | 0.075155 | 0.0 | 49.06 Neigh | 0.069848 | 0.069848 | 0.069848 | 0.0 | 45.60 Comm | 0.0031571 | 0.0031571 | 0.0031571 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Other | | 0.004959 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 50 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15680 -668.15665 -668.15665 540.74997 267.18016 265.9743 1089.0955 -668.15665 0 15700 -668.16306 -668.16306 -532.05437 -453.39265 -91.870032 -1050.9004 -668.16306 0 15711 -668.16432 -668.16432 44.32789 0.076333691 24.464578 108.44276 -668.16432 0 Loop time of 0.133319 on 1 procs for 31 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.156649481 -668.164320516 -668.164320516 Force two-norm initial, final = 1.29039 0.159971 Force max component initial, final = 1.19127 0.118598 Final line search alpha, max atom move = 3.18899e-07 3.7821e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051666 | 0.051666 | 0.051666 | 0.0 | 38.75 Neigh | 0.058692 | 0.058692 | 0.058692 | 0.0 | 44.02 Comm | 0.0027051 | 0.0027051 | 0.0027051 | 0.0 | 2.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.04 Other | | 0.02018 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 46 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15711 -668.10871 -668.10871 476.52387 332.53604 150.41084 946.62473 -668.10871 0 15741 -668.11798 -668.11798 125.91319 138.57723 146.89066 92.271672 -668.11798 0 Loop time of 0.109763 on 1 procs for 30 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.108707044 -668.11798102 -668.11798102 Force two-norm initial, final = 1.15829 0.264924 Force max component initial, final = 1.03578 0.160802 Final line search alpha, max atom move = 1.44221e-07 2.31911e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078445 | 0.078445 | 0.078445 | 0.0 | 71.47 Neigh | 0.026166 | 0.026166 | 0.026166 | 0.0 | 23.84 Comm | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.04 Other | | 0.003255 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 33 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15741 -668.08569 -668.08569 510.08751 457.03591 258.63428 814.59233 -668.08569 0 15800 -668.10128 -668.10128 -76.523143 -233.05607 -131.76672 135.25337 -668.10128 0 15807 -668.1023 -668.1023 -6.8843708 -15.065239 -49.558381 43.970508 -668.1023 0 Loop time of 0.117605 on 1 procs for 66 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 = -668.085691061 -668.102303032 -668.102303032 Force two-norm initial, final = 1.09634 0.116577 Force max component initial, final = 0.891584 0.0542675 Final line search alpha, max atom move = 7.02943e-07 3.8147e-08 Iterations, force evaluations = 66 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067434 | 0.067434 | 0.067434 | 0.0 | 57.34 Neigh | 0.038685 | 0.038685 | 0.038685 | 0.0 | 32.89 Comm | 0.004668 | 0.004668 | 0.004668 | 0.0 | 3.97 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.07 Other | | 0.006715 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 96 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15807 -668.08935 -668.08935 276.80177 232.2451 29.98394 568.17626 -668.08935 0 15808 -668.08935 -668.08935 276.80177 232.2451 29.98394 568.17626 -668.08935 0 Loop time of 0.0194728 on 1 procs for 1 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.089348814 -668.089348814 -668.089348814 Force two-norm initial, final = 0.695137 0.695137 Force max component initial, final = 0.622128 0.622128 Final line search alpha, max atom move = 1.53292e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016144 | 0.016144 | 0.016144 | 0.0 | 82.90 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 5.52 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001672 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15808 -668.0836 -668.0836 446.04451 393.19135 70.322579 874.61961 -668.0836 0 15861 -668.09142 -668.09142 162.29513 6.4477826 326.64665 153.79094 -668.09142 0 Loop time of 0.075686 on 1 procs for 53 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 = -668.083596173 -668.091419628 -668.091419628 Force two-norm initial, final = 1.08266 0.39746 Force max component initial, final = 0.95767 0.35788 Final line search alpha, max atom move = 4.51058e-08 1.61425e-08 Iterations, force evaluations = 53 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049285 | 0.049285 | 0.049285 | 0.0 | 65.12 Neigh | 0.018765 | 0.018765 | 0.018765 | 0.0 | 24.79 Comm | 0.0028753 | 0.0028753 | 0.0028753 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.07 Other | | 0.004705 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 52 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15861 -668.09125 -668.09125 181.18408 39.267837 316.71524 187.56917 -668.09125 0 15862 -668.09125 -668.09125 181.18408 39.267837 316.71524 187.56917 -668.09125 0 Loop time of 0.015183 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 = -668.091249028 -668.091249028 -668.091249028 Force two-norm initial, final = 0.407381 0.407381 Force max component initial, final = 0.346889 0.346889 Final line search alpha, max atom move = 5.49843e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013519 | 0.013519 | 0.013519 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001231 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15862 -668.09301 -668.09301 64.736831 -43.147718 261.04391 -23.685703 -668.09301 0 15863 -668.09301 -668.09301 64.736831 -43.147718 261.04391 -23.685703 -668.09301 0 Loop time of 0.0147369 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 = -668.093014294 -668.093014294 -668.093014294 Force two-norm initial, final = 0.297614 0.297614 Force max component initial, final = 0.285914 0.285914 Final line search alpha, max atom move = 1.33421e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013056 | 0.013056 | 0.013056 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001284 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15863 -668.0984 -668.0984 -166.04214 -216.99931 168.17458 -449.30169 -668.0984 0 15872 -668.09976 -668.09976 -19.171212 -82.017346 -51.87006 76.37377 -668.09976 0 Loop time of 0.0337539 on 1 procs for 9 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.09839685 -668.099763905 -668.099763905 Force two-norm initial, final = 0.601282 0.156228 Force max component initial, final = 0.492108 0.089825 Final line search alpha, max atom move = 4.26839e-07 3.83409e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025482 | 0.025482 | 0.025482 | 0.0 | 75.49 Neigh | 0.0056872 | 0.0056872 | 0.0056872 | 0.0 | 16.85 Comm | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Other | | 0.001589 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15872 -668.11365 -668.11365 -343.6242 -323.91902 -174.60873 -532.34486 -668.11365 0 15881 -668.11668 -668.11668 34.00796 -19.791025 15.926205 105.8887 -668.11668 0 Loop time of 0.058152 on 1 procs for 9 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.113653129 -668.116684926 -668.116684926 Force two-norm initial, final = 0.744644 0.162678 Force max component initial, final = 0.583 0.115968 Final line search alpha, max atom move = 3.58473e-07 4.15715e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032977 | 0.032977 | 0.032977 | 0.0 | 56.71 Neigh | 0.0052593 | 0.0052593 | 0.0052593 | 0.0 | 9.04 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 29.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.06 Other | | 0.002615 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15881 -668.1459 -668.1459 -369.15372 -315.64105 -130.54928 -661.27083 -668.1459 0 15891 -668.15093 -668.15093 211.25214 12.200299 306.11179 315.44433 -668.15093 0 Loop time of 0.0670581 on 1 procs for 10 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.145900477 -668.150929029 -668.150929029 Force two-norm initial, final = 0.850186 0.501991 Force max component initial, final = 0.724014 0.345399 Final line search alpha, max atom move = 2.39438e-08 8.27014e-09 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020563 | 0.020563 | 0.020563 | 0.0 | 30.66 Neigh | 0.043628 | 0.043628 | 0.043628 | 0.0 | 65.06 Comm | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.03 Other | | 0.001808 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15891 -668.20109 -668.20109 -235.51996 -284.47907 149.03186 -571.11267 -668.20109 0 15900 -668.20795 -668.20795 228.47635 -188.24247 131.08865 742.58286 -668.20795 0 15902 -668.20805 -668.20805 -17.756954 226.28489 -195.3897 -84.166044 -668.20805 0 Loop time of 0.0860181 on 1 procs for 11 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.201085684 -668.20804893 -668.20804893 Force two-norm initial, final = 0.763226 0.39188 Force max component initial, final = 0.625068 0.247661 Final line search alpha, max atom move = 5.55187e-08 1.37498e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064133 | 0.064133 | 0.064133 | 0.0 | 74.56 Neigh | 0.005203 | 0.005203 | 0.005203 | 0.0 | 6.05 Comm | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 1.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.03 Other | | 0.01541 | | | 17.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15902 -668.28225 -668.28225 -444.48961 52.154616 -358.80157 -1026.8219 -668.28225 0 15934 -668.29538 -668.29538 14.081286 -65.679185 40.232131 67.690911 -668.29538 0 Loop time of 0.108814 on 1 procs for 32 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.282250357 -668.295383534 -668.295383534 Force two-norm initial, final = 1.21619 0.148164 Force max component initial, final = 1.1235 0.0740896 Final line search alpha, max atom move = 3.16692e-07 2.34636e-08 Iterations, force evaluations = 32 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077404 | 0.077404 | 0.077404 | 0.0 | 71.13 Neigh | 0.010921 | 0.010921 | 0.010921 | 0.0 | 10.04 Comm | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.05 Other | | 0.01835 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15934 -668.38754 -668.38754 -338.34348 -19.079492 -130.87555 -865.0754 -668.38754 0 15946 -668.39349 -668.39349 236.10337 54.893026 461.8173 191.59978 -668.39349 0 Loop time of 0.0738499 on 1 procs for 12 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.387544475 -668.393492167 -668.393492167 Force two-norm initial, final = 1.01608 0.578553 Force max component initial, final = 0.946152 0.505012 Final line search alpha, max atom move = 2.26255e-08 1.14261e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06386 | 0.06386 | 0.06386 | 0.0 | 86.47 Neigh | 0.0061371 | 0.0061371 | 0.0061371 | 0.0 | 8.31 Comm | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.05 Other | | 0.002584 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15946 -668.49361 -668.49361 -69.12206 247.62074 274.57498 -729.56191 -668.49361 0 15948 -668.49401 -668.49401 278.52917 292.46023 287.73481 255.39246 -668.49401 0 Loop time of 0.047945 on 1 procs for 2 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.493610236 -668.494005685 -668.494005685 Force two-norm initial, final = 0.948119 0.616494 Force max component initial, final = 0.797669 0.319667 Final line search alpha, max atom move = 2.26001e-08 7.22452e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030768 | 0.030768 | 0.030768 | 0.0 | 64.17 Neigh | 0.015155 | 0.015155 | 0.015155 | 0.0 | 31.61 Comm | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.03 Other | | 0.001456 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15948 -668.58607 -668.58607 -32.146266 456.12214 81.201419 -633.76235 -668.58607 0 15992 -668.62917 -668.62917 27.772502 132.77774 -68.575569 19.115334 -668.62917 0 Loop time of 0.0829799 on 1 procs for 44 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.586070206 -668.629172016 -668.629172016 Force two-norm initial, final = 1.02256 0.195151 Force max component initial, final = 0.692832 0.145024 Final line search alpha, max atom move = 2.6304e-07 3.8147e-08 Iterations, force evaluations = 44 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064475 | 0.064475 | 0.064475 | 0.0 | 77.70 Neigh | 0.011428 | 0.011428 | 0.011428 | 0.0 | 13.77 Comm | 0.0023081 | 0.0023081 | 0.0023081 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.08 Other | | 0.004705 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 31 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15992 -668.73391 -668.73391 -374.71252 173.39796 -272.75519 -1024.7803 -668.73391 0 16000 -668.73933 -668.73933 187.66501 579.88996 22.710412 -39.605348 -668.73933 0 16045 -668.752 -668.752 178.50066 183.22412 186.23398 166.04387 -668.752 0 Loop time of 0.0813041 on 1 procs for 53 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 = -668.733906781 -668.751995597 -668.751995597 Force two-norm initial, final = 1.22668 0.375181 Force max component initial, final = 1.1198 0.203437 Final line search alpha, max atom move = 4.68782e-08 9.53674e-09 Iterations, force evaluations = 53 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05692 | 0.05692 | 0.05692 | 0.0 | 70.01 Neigh | 0.016279 | 0.016279 | 0.016279 | 0.0 | 20.02 Comm | 0.0027349 | 0.0027349 | 0.0027349 | 0.0 | 3.36 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.02 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.08 Other | | 0.005291 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16045 -668.85914 -668.85914 -331.72343 13.789451 -15.403499 -993.55625 -668.85914 0 16054 -668.86298 -668.86298 50.206437 141.67854 108.60655 -99.665779 -668.86298 0 Loop time of 0.0358391 on 1 procs for 9 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 = -668.859142848 -668.862977275 -668.862977275 Force two-norm initial, final = 1.12848 0.261386 Force max component initial, final = 1.08521 0.154697 Final line search alpha, max atom move = 9.04941e-08 1.39992e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026338 | 0.026338 | 0.026338 | 0.0 | 73.49 Neigh | 0.0055707 | 0.0055707 | 0.0055707 | 0.0 | 15.54 Comm | 0.001164 | 0.001164 | 0.001164 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.15 Other | | 0.002712 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16054 -668.95569 -668.95569 -528.6388 -255.72621 -99.820502 -1230.3697 -668.95569 0 16073 -668.96915 -668.96915 189.42399 237.7839 399.95287 -69.464787 -668.96915 0 Loop time of 0.0496521 on 1 procs for 19 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 = -668.955688533 -668.96914863 -668.96914863 Force two-norm initial, final = 1.43381 0.545039 Force max component initial, final = 1.34363 0.436597 Final line search alpha, max atom move = 4.11073e-08 1.79473e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029866 | 0.029866 | 0.029866 | 0.0 | 60.15 Neigh | 0.014938 | 0.014938 | 0.014938 | 0.0 | 30.09 Comm | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.07 Other | | 0.002925 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 36 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16073 -669.05603 -669.05603 -434.20131 -350.75822 216.65979 -1168.5055 -669.05603 0 16096 -669.06633 -669.06633 137.59852 70.191062 56.174871 286.42964 -669.06633 0 Loop time of 0.0530262 on 1 procs for 23 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 = -669.056034778 -669.066326121 -669.066326121 Force two-norm initial, final = 1.37874 0.39141 Force max component initial, final = 1.27556 0.312825 Final line search alpha, max atom move = 4.70255e-08 1.47107e-08 Iterations, force evaluations = 23 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033697 | 0.033697 | 0.033697 | 0.0 | 63.55 Neigh | 0.014102 | 0.014102 | 0.014102 | 0.0 | 26.59 Comm | 0.0020065 | 0.0020065 | 0.0020065 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.003182 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 36 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16096 -669.13332 -669.13332 -437.63926 -602.8566 -86.448978 -623.61219 -669.13332 0 16100 -669.13538 -669.13538 -1942.5069 -1101.6303 -3068.9551 -1656.9352 -669.13538 0 16104 -669.14032 -669.14032 -249.58347 -200.59078 -300.54883 -247.61079 -669.14032 0 Loop time of 0.0269861 on 1 procs for 8 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.133323527 -669.140315758 -669.140315758 Force two-norm initial, final = 1.03966 0.514982 Force max component initial, final = 0.680558 0.32788 Final line search alpha, max atom move = 6.42826e-08 2.1077e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021886 | 0.021886 | 0.021886 | 0.0 | 81.10 Neigh | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 7.75 Comm | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 2.95 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.11 Other | | 0.002163 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16104 -669.18245 -669.18245 -657.44559 -788.02227 -345.1668 -839.1477 -669.18245 0 16139 -669.20384 -669.20384 387.01055 377.02087 313.78905 470.22174 -669.20384 0 Loop time of 0.0600009 on 1 procs for 35 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 = -669.182448201 -669.20383639 -669.20383639 Force two-norm initial, final = 1.34462 0.749611 Force max component initial, final = 0.915688 0.513111 Final line search alpha, max atom move = 1.85861e-08 9.53674e-09 Iterations, force evaluations = 35 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044882 | 0.044882 | 0.044882 | 0.0 | 74.80 Neigh | 0.0086162 | 0.0086162 | 0.0086162 | 0.0 | 14.36 Comm | 0.0019543 | 0.0019543 | 0.0019543 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.08 Other | | 0.0045 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16139 -669.21706 -669.21706 257.11874 46.856097 429.30503 295.19509 -669.21706 0 16142 -669.21706 -669.21706 217.10297 12.07108 384.74437 254.49345 -669.21706 0 Loop time of 0.0213511 on 1 procs for 3 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 = -669.217055745 -669.217061208 -669.217061208 Force two-norm initial, final = 0.583854 0.518336 Force max component initial, final = 0.468258 0.419657 Final line search alpha, max atom move = 4.54502e-08 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01898 | 0.01898 | 0.01898 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.00178 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16142 -669.19783 -669.19783 378.05016 21.918219 627.18479 485.04746 -669.19783 0 16143 -669.19783 -669.19783 378.05016 21.918219 627.18479 485.04746 -669.19783 0 Loop time of 0.019671 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 = -669.197829114 -669.197829114 -669.197829114 Force two-norm initial, final = 0.872268 0.872268 Force max component initial, final = 0.684102 0.684102 Final line search alpha, max atom move = 1.39405e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016361 | 0.016361 | 0.016361 | 0.0 | 83.17 Neigh | 0.001024 | 0.001024 | 0.001024 | 0.0 | 5.21 Comm | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001699 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16143 -669.15537 -669.15537 762.4262 285.4526 969.41398 1032.412 -669.15537 0 16144 -669.15537 -669.15537 762.4262 285.4526 969.41398 1032.412 -669.15537 0 Loop time of 0.0181839 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 = -669.155368946 -669.155368946 -669.155368946 Force two-norm initial, final = 1.58762 1.58762 Force max component initial, final = 1.1261 1.1261 Final line search alpha, max atom move = 4.2344e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015563 | 0.015563 | 0.015563 | 0.0 | 85.59 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 3.90 Comm | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001402 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16144 -669.10056 -669.10056 1228.6312 581.74431 1355.7229 1748.4263 -669.10056 0 16161 -669.10844 -669.10844 6.8284333 -1.9104201 55.499096 -33.103376 -669.10844 0 Loop time of 0.0424449 on 1 procs for 17 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.100561488 -669.108437834 -669.108437834 Force two-norm initial, final = 2.52076 0.128118 Force max component initial, final = 1.9071 0.0605539 Final line search alpha, max atom move = 6.85016e-07 4.14804e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029656 | 0.029656 | 0.029656 | 0.0 | 69.87 Neigh | 0.0083199 | 0.0083199 | 0.0083199 | 0.0 | 19.60 Comm | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.00295 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 21 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16161 -669.05597 -669.05597 459.44268 200.40941 424.31298 753.60567 -669.05597 0 16162 -669.05597 -669.05597 459.44268 200.40941 424.31298 753.60567 -669.05597 0 Loop time of 0.0186958 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 = -669.055970406 -669.055970406 -669.055970406 Force two-norm initial, final = 0.998935 0.998935 Force max component initial, final = 0.82238 0.82238 Final line search alpha, max atom move = 1.15965e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015629 | 0.015629 | 0.015629 | 0.0 | 83.60 Neigh | 0.001065 | 0.001065 | 0.001065 | 0.0 | 5.70 Comm | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001455 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16162 -669.00613 -669.00613 840.44398 248.61953 745.24549 1527.4669 -669.00613 0 16163 -669.00613 -669.00613 840.44398 248.61953 745.24549 1527.4669 -669.00613 0 Loop time of 0.0216742 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 = -669.006133004 -669.006133004 -669.006133004 Force two-norm initial, final = 1.91484 1.91484 Force max component initial, final = 1.66686 1.66686 Final line search alpha, max atom move = 2.86068e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018454 | 0.018454 | 0.018454 | 0.0 | 85.14 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 3.26 Comm | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001853 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16163 -668.96316 -668.96316 1154.6092 210.09118 994.02124 2259.7153 -668.96316 0 16193 -668.98333 -668.98333 114.004 99.903419 82.291332 159.81725 -668.98333 0 Loop time of 0.082309 on 1 procs for 30 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.963156119 -668.983333209 -668.983333209 Force two-norm initial, final = 2.75316 0.252884 Force max component initial, final = 2.46594 0.17432 Final line search alpha, max atom move = 1.4219e-07 2.47867e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061556 | 0.061556 | 0.061556 | 0.0 | 74.79 Neigh | 0.015306 | 0.015306 | 0.015306 | 0.0 | 18.60 Comm | 0.0021501 | 0.0021501 | 0.0021501 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.06 Other | | 0.003251 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 40 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16193 -668.95792 -668.95792 382.29839 80.74054 250.80805 815.34657 -668.95792 0 16194 -668.95792 -668.95792 382.29839 80.74054 250.80805 815.34657 -668.95792 0 Loop time of 0.044867 on 1 procs for 1 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.957924699 -668.957924699 -668.957924699 Force two-norm initial, final = 0.952731 0.952731 Force max component initial, final = 0.890197 0.890197 Final line search alpha, max atom move = 1.07131e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015778 | 0.015778 | 0.015778 | 0.0 | 35.17 Neigh | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 1.47 Comm | 0.012781 | 0.012781 | 0.012781 | 0.0 | 28.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.06 Other | | 0.01562 | | | 34.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16194 -668.94328 -668.94328 594.94132 86.396727 329.79909 1368.6281 -668.94328 0 16200 -668.94615 -668.94615 -1241.7845 -1580.5013 -1514.669 -630.18327 -668.94615 0 16203 -668.94673 -668.94673 172.27081 -12.590884 25.226783 504.17652 -668.94673 0 Loop time of 0.0526102 on 1 procs for 9 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.943283324 -668.946726694 -668.946726694 Force two-norm initial, final = 1.55852 0.585931 Force max component initial, final = 1.49427 0.550363 Final line search alpha, max atom move = 3.36467e-08 1.85179e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032501 | 0.032501 | 0.032501 | 0.0 | 61.78 Neigh | 0.0048819 | 0.0048819 | 0.0048819 | 0.0 | 9.28 Comm | 0.013213 | 0.013213 | 0.013213 | 0.0 | 25.12 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.001968 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16203 -668.94511 -668.94511 323.28595 36.609725 15.243713 918.00441 -668.94511 0 16204 -668.94511 -668.94511 323.28595 36.609725 15.243713 918.00441 -668.94511 0 Loop time of 0.0478601 on 1 procs for 1 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.945105653 -668.945105653 -668.945105653 Force two-norm initial, final = 1.02662 1.02662 Force max component initial, final = 1.0025 1.0025 Final line search alpha, max atom move = 9.51297e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044789 | 0.044789 | 0.044789 | 0.0 | 93.58 Neigh | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 1.77 Comm | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Other | | 0.001633 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16204 -668.95414 -668.95414 405.60473 110.18174 -84.456878 1191.0893 -668.95414 0 16205 -668.95414 -668.95414 405.60473 110.18174 -84.456878 1191.0893 -668.95414 0 Loop time of 0.0348978 on 1 procs for 1 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954138956 -668.954138956 -668.954138956 Force two-norm initial, final = 1.33274 1.33274 Force max component initial, final = 1.30072 1.30072 Final line search alpha, max atom move = 3.66595e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032084 | 0.032084 | 0.032084 | 0.0 | 91.94 Neigh | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 1.94 Comm | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.05 Other | | 0.00153 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16205 -668.97262 -668.97262 402.4864 164.35389 -267.69981 1310.8051 -668.97262 0 16236 -668.97976 -668.97976 103.38442 -271.35451 80.106409 501.40135 -668.97976 0 Loop time of 0.077424 on 1 procs for 31 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 = -668.972618382 -668.979759829 -668.979759829 Force two-norm initial, final = 1.4996 0.630916 Force max component initial, final = 1.43145 0.547407 Final line search alpha, max atom move = 1.74217e-08 9.53674e-09 Iterations, force evaluations = 31 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0482 | 0.0482 | 0.0482 | 0.0 | 62.25 Neigh | 0.020839 | 0.020839 | 0.020839 | 0.0 | 26.92 Comm | 0.0029624 | 0.0029624 | 0.0029624 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.09 Other | | 0.005357 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 39 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16236 -669.00586 -669.00586 -14.281562 -309.5043 -171.97652 438.63613 -669.00586 0 16243 -669.00619 -669.00619 19.352404 29.748393 24.695667 3.6131522 -669.00619 0 Loop time of 0.021832 on 1 procs for 7 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 = -669.005857564 -669.006192959 -669.006192959 Force two-norm initial, final = 0.624787 0.0604074 Force max component initial, final = 0.479081 0.0324982 Final line search alpha, max atom move = 2.34764e-06 7.62939e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017312 | 0.017312 | 0.017312 | 0.0 | 79.30 Neigh | 0.0022628 | 0.0022628 | 0.0022628 | 0.0 | 10.36 Comm | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001529 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16243 -669.03638 -669.03638 -226.93017 -179.54869 -281.83141 -219.41042 -669.03638 0 16251 -669.03707 -669.03707 -23.211728 -9.0635339 -24.44478 -36.12687 -669.03707 0 Loop time of 0.0244222 on 1 procs for 8 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.036378587 -669.037065195 -669.037065195 Force two-norm initial, final = 0.454529 0.067524 Force max component initial, final = 0.307813 0.0394544 Final line search alpha, max atom move = 2.76844e-06 1.09227e-07 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019233 | 0.019233 | 0.019233 | 0.0 | 78.75 Neigh | 0.0024428 | 0.0024428 | 0.0024428 | 0.0 | 10.00 Comm | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.001932 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16251 -669.06832 -669.06832 -371.2127 -393.17388 -348.34972 -372.11449 -669.06832 0 16260 -669.06924 -669.06924 0.53067316 0.5159379 -4.9513333 6.0274149 -669.06924 0 Loop time of 0.0245368 on 1 procs for 9 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 = -669.06831794 -669.069239839 -669.069239839 Force two-norm initial, final = 0.715816 0.0497619 Force max component initial, final = 0.429384 0.014553 Final line search alpha, max atom move = 3.8147e-06 5.55155e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020097 | 0.020097 | 0.020097 | 0.0 | 81.91 Neigh | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 7.08 Comm | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.00197 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16260 -669.0969 -669.0969 -350.27098 -418.58521 -292.93943 -339.2883 -669.0969 0 16267 -669.09793 -669.09793 3.7748876 -50.535382 -3.7716551 65.6317 -669.09793 0 Loop time of 0.0248559 on 1 procs for 7 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.096897867 -669.097930768 -669.097930768 Force two-norm initial, final = 0.684176 0.107099 Force max component initial, final = 0.457066 0.0716602 Final line search alpha, max atom move = 1.06466e-06 7.62939e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018927 | 0.018927 | 0.018927 | 0.0 | 76.15 Neigh | 0.0031369 | 0.0031369 | 0.0031369 | 0.0 | 12.62 Comm | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001943 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16267 -669.11481 -669.11481 -195.69782 -246.95775 -201.55386 -138.58186 -669.11481 0 16269 -669.11484 -669.11484 6.9803351 -33.866564 3.7905801 51.016989 -669.11484 0 Loop time of 0.0150878 on 1 procs for 2 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 = -669.114809167 -669.11484266 -669.11484266 Force two-norm initial, final = 0.388586 0.107221 Force max component initial, final = 0.269622 0.0556959 Final line search alpha, max atom move = 7.36104e-07 4.0998e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012818 | 0.012818 | 0.012818 | 0.0 | 84.96 Neigh | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 4.47 Comm | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.08 Other | | 0.001145 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16269 -669.11176 -669.11176 65.27992 147.75452 -53.409846 101.49509 -669.11176 0 16270 -669.11176 -669.11176 65.27992 147.75452 -53.409846 101.49509 -669.11176 0 Loop time of 0.0128958 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 = -669.111757649 -669.111757649 -669.111757649 Force two-norm initial, final = 0.216114 0.216114 Force max component initial, final = 0.161303 0.161303 Final line search alpha, max atom move = 2.36493e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011495 | 0.011495 | 0.011495 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.13 Other | | 0.001046 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16270 -669.08345 -669.08345 362.06944 649.0977 17.203374 419.90723 -669.08345 0 16271 -669.08345 -669.08345 362.06944 649.0977 17.203374 419.90723 -669.08345 0 Loop time of 0.0155599 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.083450383 -669.083450383 -669.083450383 Force two-norm initial, final = 0.8494 0.8494 Force max component initial, final = 0.708616 0.708616 Final line search alpha, max atom move = 1.34583e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013832 | 0.013832 | 0.013832 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.0013 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16271 -669.02821 -669.02821 793.71457 1269.7244 168.13282 943.28653 -669.02821 0 16289 -669.03144 -669.03144 30.842143 27.054818 34.025441 31.446171 -669.03144 0 Loop time of 0.0330241 on 1 procs for 18 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.028213904 -669.031444315 -669.031444315 Force two-norm initial, final = 1.75931 0.0654102 Force max component initial, final = 1.38615 0.0371688 Final line search alpha, max atom move = 1.43661e-06 5.33969e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025378 | 0.025378 | 0.025378 | 0.0 | 76.85 Neigh | 0.0041857 | 0.0041857 | 0.0041857 | 0.0 | 12.67 Comm | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002351 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16289 -668.95575 -668.95575 492.47413 574.73585 223.85307 678.83348 -668.95575 0 16300 -668.95896 -668.95896 61.963278 430.51141 -319.01389 74.392321 -668.95896 0 16314 -668.95958 -668.95958 18.050918 129.11749 -68.241463 -6.723276 -668.95958 0 Loop time of 0.054116 on 1 procs for 25 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 = -668.955749201 -668.959583116 -668.959583116 Force two-norm initial, final = 1.03589 0.167427 Force max component initial, final = 0.741303 0.141027 Final line search alpha, max atom move = 3.74411e-07 5.28021e-08 Iterations, force evaluations = 25 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04288 | 0.04288 | 0.04288 | 0.0 | 79.24 Neigh | 0.0049522 | 0.0049522 | 0.0049522 | 0.0 | 9.15 Comm | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 3.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.10 Other | | 0.004528 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16314 -668.8681 -668.8681 445.2535 493.69375 131.80747 710.25928 -668.8681 0 16315 -668.8681 -668.8681 445.2535 493.69375 131.80747 710.25928 -668.8681 0 Loop time of 0.015631 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.868099212 -668.868099212 -668.868099212 Force two-norm initial, final = 0.991435 0.991435 Force max component initial, final = 0.775797 0.775797 Final line search alpha, max atom move = 1.22928e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01332 | 0.01332 | 0.01332 | 0.0 | 85.21 Neigh | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 4.37 Comm | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001157 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16315 -668.75593 -668.75593 803.13377 631.2867 309.44351 1468.6711 -668.75593 0 16325 -668.76812 -668.76812 -116.5735 -94.363127 -99.92372 -155.43366 -668.76812 0 Loop time of 0.038182 on 1 procs for 10 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 = -668.755930601 -668.768118582 -668.768118582 Force two-norm initial, final = 1.86664 0.31661 Force max component initial, final = 1.60419 0.169758 Final line search alpha, max atom move = 8.81742e-08 1.49683e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027028 | 0.027028 | 0.027028 | 0.0 | 70.79 Neigh | 0.0069046 | 0.0069046 | 0.0069046 | 0.0 | 18.08 Comm | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.00289 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16325 -668.65333 -668.65333 161.32265 -167.31532 75.449484 575.83377 -668.65333 0 16358 -668.66299 -668.66299 30.234199 27.820568 -32.720128 95.602156 -668.66299 0 Loop time of 0.0509639 on 1 procs for 33 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 = -668.653332358 -668.662989489 -668.662989489 Force two-norm initial, final = 0.719356 0.133854 Force max component initial, final = 0.629248 0.104458 Final line search alpha, max atom move = 3.93071e-07 4.10594e-08 Iterations, force evaluations = 33 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036976 | 0.036976 | 0.036976 | 0.0 | 72.55 Neigh | 0.0084798 | 0.0084798 | 0.0084798 | 0.0 | 16.64 Comm | 0.0017583 | 0.0017583 | 0.0017583 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.09 Other | | 0.003702 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16358 -668.54208 -668.54208 251.23968 -208.17416 132.88788 829.00532 -668.54208 0 16381 -668.54817 -668.54817 54.547653 15.831111 73.555031 74.256815 -668.54817 0 Loop time of 0.0446069 on 1 procs for 23 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 = -668.542080654 -668.548170294 -668.548170294 Force two-norm initial, final = 1.00277 0.138085 Force max component initial, final = 0.906041 0.0811383 Final line search alpha, max atom move = 4.32374e-07 3.50821e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030702 | 0.030702 | 0.030702 | 0.0 | 68.83 Neigh | 0.0091195 | 0.0091195 | 0.0091195 | 0.0 | 20.44 Comm | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.11 Other | | 0.00311 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16381 -668.42595 -668.42595 255.64398 -273.79395 232.35569 808.37019 -668.42595 0 16391 -668.43008 -668.43008 -64.415361 -96.223442 -32.170538 -64.852101 -668.43008 0 Loop time of 0.0319748 on 1 procs for 10 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.425946594 -668.430079255 -668.430079255 Force two-norm initial, final = 1.01487 0.215218 Force max component initial, final = 0.883633 0.105236 Final line search alpha, max atom move = 2.27676e-07 2.39597e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023629 | 0.023629 | 0.023629 | 0.0 | 73.90 Neigh | 0.0048494 | 0.0048494 | 0.0048494 | 0.0 | 15.17 Comm | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002401 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16391 -668.31307 -668.31307 168.11621 -291.49963 108.39942 687.44884 -668.31307 0 16400 -668.31812 -668.31812 -212.61318 -221.74747 -190.17953 -225.91254 -668.31812 0 16428 -668.32736 -668.32736 52.333721 55.231208 51.084512 50.685443 -668.32736 0 Loop time of 0.108219 on 1 procs for 37 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.313070709 -668.32735602 -668.32735602 Force two-norm initial, final = 0.868282 0.130279 Force max component initial, final = 0.751614 0.0604203 Final line search alpha, max atom move = 6.31361e-07 3.8147e-08 Iterations, force evaluations = 37 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070766 | 0.070766 | 0.070766 | 0.0 | 65.39 Neigh | 0.011822 | 0.011822 | 0.011822 | 0.0 | 10.92 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 15.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.06 Other | | 0.009085 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16428 -668.33589 -668.33589 -42.820365 42.856734 -64.340709 -106.97712 -668.33589 0 16442 -668.33754 -668.33754 92.041978 139.72456 -236.39457 372.79594 -668.33754 0 Loop time of 0.058085 on 1 procs for 14 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.335892277 -668.337539639 -668.337539639 Force two-norm initial, final = 0.172765 0.510656 Force max component initial, final = 0.116994 0.407776 Final line search alpha, max atom move = 2.70062e-08 1.10125e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050517 | 0.050517 | 0.050517 | 0.0 | 86.97 Neigh | 0.0041921 | 0.0041921 | 0.0041921 | 0.0 | 7.22 Comm | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.002317 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16442 -668.23644 -668.23644 430.762 189.61792 -104.4672 1207.1353 -668.23644 0 16443 -668.23644 -668.23644 430.762 189.61792 -104.4672 1207.1353 -668.23644 0 Loop time of 0.044642 on 1 procs for 1 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.236442035 -668.236442035 -668.236442035 Force two-norm initial, final = 1.38222 1.38222 Force max component initial, final = 1.32001 1.32001 Final line search alpha, max atom move = 3.61239e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0418 | 0.0418 | 0.0418 | 0.0 | 93.63 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 1.76 Comm | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Other | | 0.001492 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16443 -668.14787 -668.14787 849.55504 433.30601 32.745644 2082.6135 -668.14787 0 16489 -668.17211 -668.17211 27.727757 41.697482 -11.361958 52.847745 -668.17211 0 Loop time of 0.153635 on 1 procs for 46 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.147872891 -668.172108081 -668.172108081 Force two-norm initial, final = 2.41198 0.106705 Force max component initial, final = 2.27734 0.0577636 Final line search alpha, max atom move = 6.18895e-07 3.57496e-08 Iterations, force evaluations = 46 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089973 | 0.089973 | 0.089973 | 0.0 | 58.56 Neigh | 0.043363 | 0.043363 | 0.043363 | 0.0 | 28.22 Comm | 0.015202 | 0.015202 | 0.015202 | 0.0 | 9.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.05 Other | | 0.005026 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 46 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16489 -668.11861 -668.11861 452.2498 369.02552 113.91597 873.80792 -668.11861 0 16500 -668.1227 -668.1227 299.26057 -10.497552 496.01307 412.2662 -668.1227 0 16516 -668.1246 -668.1246 75.308324 46.467585 102.01727 77.440117 -668.1246 0 Loop time of 0.106843 on 1 procs for 27 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.118614521 -668.124602 -668.124602 Force two-norm initial, final = 1.08982 0.178373 Force max component initial, final = 0.956108 0.111679 Final line search alpha, max atom move = 3.41578e-07 3.8147e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066406 | 0.066406 | 0.066406 | 0.0 | 62.15 Neigh | 0.017941 | 0.017941 | 0.017941 | 0.0 | 16.79 Comm | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 1.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.06 Other | | 0.02072 | | | 19.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16516 -668.09352 -668.09352 446.79936 353.07178 213.252 774.0743 -668.09352 0 16525 -668.09633 -668.09633 200.6498 220.22857 187.39313 194.32768 -668.09633 0 Loop time of 0.0533431 on 1 procs for 9 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.093523843 -668.096332335 -668.096332335 Force two-norm initial, final = 0.981948 0.420273 Force max component initial, final = 0.847233 0.2411 Final line search alpha, max atom move = 5.55925e-08 1.34034e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045569 | 0.045569 | 0.045569 | 0.0 | 85.43 Neigh | 0.0049894 | 0.0049894 | 0.0049894 | 0.0 | 9.35 Comm | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.04 Other | | 0.001832 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16525 -668.08146 -668.08146 476.4064 460.15951 266.53105 702.52865 -668.08146 0 16568 -668.09051 -668.09051 17.302864 64.024115 -34.767743 22.65222 -668.09051 0 Loop time of 0.0558479 on 1 procs for 43 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 = -668.081462912 -668.090506175 -668.090506175 Force two-norm initial, final = 0.977194 0.113929 Force max component initial, final = 0.769103 0.0701112 Final line search alpha, max atom move = 5.44092e-07 3.8147e-08 Iterations, force evaluations = 43 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043363 | 0.043363 | 0.043363 | 0.0 | 77.65 Neigh | 0.0065489 | 0.0065489 | 0.0065489 | 0.0 | 11.73 Comm | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.12 Other | | 0.004084 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16568 -668.08555 -668.08555 168.61322 207.46214 0.75323956 297.62427 -668.08555 0 16569 -668.08555 -668.08555 168.61322 207.46214 0.75323956 297.62427 -668.08555 0 Loop time of 0.014955 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 = -668.085545224 -668.085545224 -668.085545224 Force two-norm initial, final = 0.414617 0.414617 Force max component initial, final = 0.325926 0.325926 Final line search alpha, max atom move = 5.8521e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012662 | 0.012662 | 0.012662 | 0.0 | 84.67 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 4.58 Comm | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.08 Other | | 0.001165 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16569 -668.08536 -668.08536 180.98079 236.24111 -12.493466 319.19472 -668.08536 0 16570 -668.08536 -668.08536 180.98079 236.24111 -12.493466 319.19472 -668.08536 0 Loop time of 0.0149319 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 = -668.085364208 -668.085364208 -668.085364208 Force two-norm initial, final = 0.452186 0.452186 Force max component initial, final = 0.349547 0.349547 Final line search alpha, max atom move = 5.45663e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012671 | 0.012671 | 0.012671 | 0.0 | 84.86 Neigh | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 4.61 Comm | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001135 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16570 -668.08965 -668.08965 51.995681 146.42837 -74.85656 84.415233 -668.08965 0 16571 -668.08965 -668.08965 51.995681 146.42837 -74.85656 84.415233 -668.08965 0 Loop time of 0.0134311 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 = -668.089652013 -668.089652013 -668.089652013 Force two-norm initial, final = 0.218545 0.218545 Force max component initial, final = 0.160352 0.160352 Final line search alpha, max atom move = 2.37895e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011977 | 0.011977 | 0.011977 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.12 Other | | 0.001089 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16571 -668.09962 -668.09962 -195.99894 -38.152377 -177.56995 -372.27449 -668.09962 0 16578 -668.10046 -668.10046 330.06807 366.76058 388.97632 234.46731 -668.10046 0 Loop time of 0.0277581 on 1 procs for 7 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 = -668.099620933 -668.100459759 -668.100459759 Force two-norm initial, final = 0.46979 0.642734 Force max component initial, final = 0.407674 0.425912 Final line search alpha, max atom move = 2.00609e-08 8.54418e-09 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021019 | 0.021019 | 0.021019 | 0.0 | 75.72 Neigh | 0.0036497 | 0.0036497 | 0.0036497 | 0.0 | 13.15 Comm | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002095 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16578 -668.11994 -668.11994 -12.050075 112.8824 255.84428 -404.8769 -668.11994 0 16600 -668.12342 -668.12342 162.66363 236.68823 107.18612 144.11653 -668.12342 0 16602 -668.12343 -668.12343 -43.669186 42.288158 -114.68953 -58.606186 -668.12343 0 Loop time of 0.0419819 on 1 procs for 24 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 = -668.119938108 -668.123429786 -668.123429786 Force two-norm initial, final = 0.574602 0.156674 Force max component initial, final = 0.443278 0.125524 Final line search alpha, max atom move = 4.93211e-07 6.191e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03194 | 0.03194 | 0.03194 | 0.0 | 76.08 Neigh | 0.0054126 | 0.0054126 | 0.0054126 | 0.0 | 12.89 Comm | 0.0014255 | 0.0014255 | 0.0014255 | 0.0 | 3.40 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.13 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.10 Other | | 0.003107 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16602 -668.15942 -668.15942 -459.11329 -258.07111 -267.30146 -851.9673 -668.15942 0 16617 -668.16301 -668.16301 84.850355 90.055816 83.38617 81.109077 -668.16301 0 Loop time of 0.0400028 on 1 procs for 15 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.159416991 -668.163014656 -668.163014656 Force two-norm initial, final = 1.04079 0.181684 Force max component initial, final = 0.932657 0.0985486 Final line search alpha, max atom move = 2.28171e-07 2.24859e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026439 | 0.026439 | 0.026439 | 0.0 | 66.09 Neigh | 0.0096164 | 0.0096164 | 0.0096164 | 0.0 | 24.04 Comm | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.11 Other | | 0.002443 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16617 -668.21801 -668.21801 -361.35816 -199.04825 -76.830103 -808.19614 -668.21801 0 16624 -668.22278 -668.22278 409.41524 595.50017 552.15605 80.589503 -668.22278 0 Loop time of 0.033921 on 1 procs for 7 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.218014744 -668.222783493 -668.222783493 Force two-norm initial, final = 0.970492 0.904822 Force max component initial, final = 0.88446 0.651533 Final line search alpha, max atom move = 9.2734e-09 6.04193e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024647 | 0.024647 | 0.024647 | 0.0 | 72.66 Neigh | 0.0052984 | 0.0052984 | 0.0052984 | 0.0 | 15.62 Comm | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002815 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16624 -668.29687 -668.29687 -10.538887 425.22796 388.21781 -845.06243 -668.29687 0 16629 -668.30651 -668.30651 291.38989 356.21123 50.731761 467.22667 -668.30651 0 Loop time of 0.0361791 on 1 procs for 5 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.296866537 -668.306505531 -668.306505531 Force two-norm initial, final = 1.17642 0.677411 Force max component initial, final = 0.92445 0.511386 Final line search alpha, max atom move = 2.51753e-08 1.28743e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032693 | 0.032693 | 0.032693 | 0.0 | 90.37 Neigh | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 3.80 Comm | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Other | | 0.001469 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16629 -668.39883 -668.39883 -53.424087 408.21823 -116.9826 -451.50789 -668.39883 0 16631 -668.39916 -668.39916 262.02583 233.1276 245.0766 307.87329 -668.39916 0 Loop time of 0.0261171 on 1 procs for 2 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.398826705 -668.399164601 -668.399164601 Force two-norm initial, final = 0.751302 0.597168 Force max component initial, final = 0.493769 0.336765 Final line search alpha, max atom move = 1.82719e-08 6.15335e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023531 | 0.023531 | 0.023531 | 0.0 | 90.10 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 2.83 Comm | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.001322 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16631 -668.49021 -668.49021 -25.826186 398.57274 71.964499 -548.0158 -668.49021 0 16652 -668.52628 -668.52628 -105.23049 -52.406386 -146.86867 -116.41643 -668.52628 0 Loop time of 0.0955029 on 1 procs for 21 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.490209695 -668.526278989 -668.526278989 Force two-norm initial, final = 0.92525 0.262359 Force max component initial, final = 0.599237 0.160542 Final line search alpha, max atom move = 2.08908e-07 3.35384e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058614 | 0.058614 | 0.058614 | 0.0 | 61.37 Neigh | 0.03216 | 0.03216 | 0.03216 | 0.0 | 33.67 Comm | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.04 Other | | 0.00313 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16652 -668.62965 -668.62965 -414.38449 126.23019 -315.27712 -1054.1066 -668.62965 0 16677 -668.64407 -668.64407 -31.715131 74.322069 -50.044828 -119.42263 -668.64407 0 Loop time of 0.102136 on 1 procs for 25 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.629649059 -668.644073355 -668.644073355 Force two-norm initial, final = 1.25753 0.210771 Force max component initial, final = 1.15223 0.130576 Final line search alpha, max atom move = 1.46072e-07 1.90735e-08 Iterations, force evaluations = 25 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079279 | 0.079279 | 0.079279 | 0.0 | 77.62 Neigh | 0.0092735 | 0.0092735 | 0.0092735 | 0.0 | 9.08 Comm | 0.0017502 | 0.0017502 | 0.0017502 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.04 Other | | 0.01179 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16677 -668.74675 -668.74675 -420.09029 95.301032 -221.99899 -1133.5729 -668.74675 0 16700 -668.75761 -668.75761 -125.20507 375.23457 -383.56372 -367.28606 -668.75761 0 16703 -668.75771 -668.75771 258.93474 295.76776 223.45874 257.57774 -668.75771 0 Loop time of 0.113326 on 1 procs for 26 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.746749842 -668.757709609 -668.757709609 Force two-norm initial, final = 1.30243 0.515482 Force max component initial, final = 1.23869 0.322972 Final line search alpha, max atom move = 2.95281e-08 9.53674e-09 Iterations, force evaluations = 26 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070658 | 0.070658 | 0.070658 | 0.0 | 62.35 Neigh | 0.024675 | 0.024675 | 0.024675 | 0.0 | 21.77 Comm | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 1.61 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.04 Other | | 0.01611 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16703 -668.8531 -668.8531 -208.35617 112.26579 58.133395 -795.46771 -668.8531 0 16718 -668.86737 -668.86737 175.09727 234.05892 166.7051 124.5278 -668.86737 0 Loop time of 0.082613 on 1 procs for 15 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.853097445 -668.867365345 -668.867365345 Force two-norm initial, final = 0.967643 0.448889 Force max component initial, final = 0.868908 0.255532 Final line search alpha, max atom move = 3.73211e-08 9.53674e-09 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054789 | 0.054789 | 0.054789 | 0.0 | 66.32 Neigh | 0.0083516 | 0.0083516 | 0.0083516 | 0.0 | 10.11 Comm | 0.016977 | 0.016977 | 0.016977 | 0.0 | 20.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.05 Other | | 0.002454 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 22 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16718 -668.95807 -668.95807 -379.56927 -170.07702 6.6794465 -975.31023 -668.95807 0 16746 -668.97696 -668.97696 8.7892829 38.586079 37.362078 -49.580308 -668.97696 0 Loop time of 0.0961208 on 1 procs for 28 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.958073812 -668.976955378 -668.976955378 Force two-norm initial, final = 1.1789 0.152382 Force max component initial, final = 1.06503 0.0541576 Final line search alpha, max atom move = 3.90878e-07 2.1169e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063107 | 0.063107 | 0.063107 | 0.0 | 65.65 Neigh | 0.027857 | 0.027857 | 0.027857 | 0.0 | 28.98 Comm | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.08 Other | | 0.003275 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16746 -669.05849 -669.05849 -572.67723 -532.31296 -97.047349 -1088.6714 -669.05849 0 16758 -669.06352 -669.06352 59.054275 135.44213 -204.33865 246.05935 -669.06352 0 Loop time of 0.0851221 on 1 procs for 12 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.058492229 -669.063523896 -669.063523896 Force two-norm initial, final = 1.36792 0.412095 Force max component initial, final = 1.18848 0.268705 Final line search alpha, max atom move = 7.09831e-08 1.90735e-08 Iterations, force evaluations = 12 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061028 | 0.061028 | 0.061028 | 0.0 | 71.69 Neigh | 0.019677 | 0.019677 | 0.019677 | 0.0 | 23.12 Comm | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.003001 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16758 -669.12428 -669.12428 -462.32657 -500.06593 -297.89207 -589.02171 -669.12428 0 16778 -669.13712 -669.13712 242.52311 305.97149 280.66429 140.93355 -669.13712 0 Loop time of 0.095973 on 1 procs for 20 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.124278506 -669.137115161 -669.137115161 Force two-norm initial, final = 0.957051 0.542184 Force max component initial, final = 0.642853 0.333863 Final line search alpha, max atom move = 2.85648e-08 9.53674e-09 Iterations, force evaluations = 20 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063483 | 0.063483 | 0.063483 | 0.0 | 66.15 Neigh | 0.010841 | 0.010841 | 0.010841 | 0.0 | 11.30 Comm | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.04 Other | | 0.01978 | | | 20.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16778 -669.17344 -669.17344 -108.08532 -226.66892 277.3428 -374.92984 -669.17344 0 16793 -669.17805 -669.17805 54.965252 92.93416 94.22004 -22.258443 -669.17805 0 Loop time of 0.0765359 on 1 procs for 15 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.173443968 -669.178047165 -669.178047165 Force two-norm initial, final = 0.667159 0.207313 Force max component initial, final = 0.409064 0.102768 Final line search alpha, max atom move = 1.85597e-07 1.90735e-08 Iterations, force evaluations = 15 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058848 | 0.058848 | 0.058848 | 0.0 | 76.89 Neigh | 0.0050817 | 0.0050817 | 0.0050817 | 0.0 | 6.64 Comm | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.06 Other | | 0.01123 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16793 -669.18384 -669.18384 -45.652627 -197.55591 204.76775 -144.16972 -669.18384 0 16800 -669.18752 -669.18752 562.62112 -519.96377 1814.6824 393.14471 -669.18752 0 16819 -669.20057 -669.20057 423.07486 673.06046 677.53597 -81.371851 -669.20057 0 Loop time of 0.109324 on 1 procs for 26 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.18383624 -669.200571338 -669.200571338 Force two-norm initial, final = 0.380945 1.05107 Force max component initial, final = 0.223395 0.73903 Final line search alpha, max atom move = 6.4522e-09 4.76837e-09 Iterations, force evaluations = 26 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085303 | 0.085303 | 0.085303 | 0.0 | 78.03 Neigh | 0.018445 | 0.018445 | 0.018445 | 0.0 | 16.87 Comm | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 1.49 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.04 Other | | 0.003887 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16819 -669.17575 -669.17575 587.91213 671.24446 910.97997 181.51196 -669.17575 0 16820 -669.17575 -669.17575 587.91213 671.24446 910.97997 181.51196 -669.17575 0 Loop time of 0.0342519 on 1 procs for 1 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.175752152 -669.175752152 -669.175752152 Force two-norm initial, final = 1.25761 1.25761 Force max component initial, final = 0.993643 0.993643 Final line search alpha, max atom move = 4.79888e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031983 | 0.031983 | 0.031983 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.001736 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16820 -669.1288 -669.1288 950.19845 892.94568 1225.9944 731.65532 -669.1288 0 16822 -669.12884 -669.12884 431.45358 376.7281 679.65301 237.97964 -669.12884 0 Loop time of 0.0486901 on 1 procs for 2 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.128798327 -669.12883916 -669.12883916 Force two-norm initial, final = 1.85538 0.924477 Force max component initial, final = 1.33724 0.741404 Final line search alpha, max atom move = 1.28631e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046327 | 0.046327 | 0.046327 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.001772 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16822 -669.07072 -669.07072 868.04316 628.65803 1032.5298 942.94164 -669.07072 0 16824 -669.07072 -669.07072 445.84547 225.16168 595.19747 517.17725 -669.07072 0 Loop time of 0.0356541 on 1 procs for 2 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.070719289 -669.070719341 -669.070719341 Force two-norm initial, final = 1.72796 0.994374 Force max component initial, final = 1.12643 0.649385 Final line search alpha, max atom move = 7.3429e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032092 | 0.032092 | 0.032092 | 0.0 | 90.01 Neigh | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 4.03 Comm | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.06 Other | | 0.001504 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16824 -669.01033 -669.01033 856.66885 362.64247 939.43459 1267.9295 -669.01033 0 16849 -669.03284 -669.03284 -38.700562 -74.075316 -5.0750342 -36.951335 -669.03284 0 Loop time of 0.111711 on 1 procs for 25 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.010326296 -669.032839518 -669.032839518 Force two-norm initial, final = 1.86802 0.153314 Force max component initial, final = 1.38345 0.0808621 Final line search alpha, max atom move = 4.11544e-07 3.32783e-08 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096281 | 0.096281 | 0.096281 | 0.0 | 86.19 Neigh | 0.0092471 | 0.0092471 | 0.0092471 | 0.0 | 8.28 Comm | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.04 Other | | 0.004257 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16849 -668.98692 -668.98692 333.76887 -16.703656 288.82817 729.18211 -668.98692 0 16850 -668.98692 -668.98692 333.76887 -16.703656 288.82817 729.18211 -668.98692 0 Loop time of 0.0473521 on 1 procs for 1 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.986921469 -668.986921469 -668.986921469 Force two-norm initial, final = 0.875265 0.875265 Force max component initial, final = 0.795944 0.795944 Final line search alpha, max atom move = 1.19817e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044227 | 0.044227 | 0.044227 | 0.0 | 93.40 Neigh | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 2.02 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.05 Other | | 0.001604 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16850 -668.94767 -668.94767 639.6532 -43.822321 516.82168 1445.9603 -668.94767 0 16851 -668.94767 -668.94767 639.6532 -43.822321 516.82168 1445.9603 -668.94767 0 Loop time of 0.0343451 on 1 procs for 1 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.947669275 -668.947669275 -668.947669275 Force two-norm initial, final = 1.70179 1.70179 Force max component initial, final = 1.57835 1.57835 Final line search alpha, max atom move = 3.02111e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031635 | 0.031635 | 0.031635 | 0.0 | 92.11 Neigh | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 2.03 Comm | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Other | | 0.001485 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16851 -668.91812 -668.91812 893.82615 -82.400323 668.96539 2094.9134 -668.91812 0 16889 -668.93582 -668.93582 204.97068 105.8849 206.50666 302.52047 -668.93582 0 Loop time of 0.125564 on 1 procs for 38 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.918117684 -668.935824659 -668.935824659 Force two-norm initial, final = 2.43322 0.420516 Force max component initial, final = 2.28672 0.330028 Final line search alpha, max atom move = 3.72385e-08 1.22898e-08 Iterations, force evaluations = 38 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10413 | 0.10413 | 0.10413 | 0.0 | 82.93 Neigh | 0.014623 | 0.014623 | 0.014623 | 0.0 | 11.65 Comm | 0.0024025 | 0.0024025 | 0.0024025 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.04 Other | | 0.004365 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16889 -668.92396 -668.92396 406.64444 119.29204 277.8739 822.76738 -668.92396 0 16890 -668.92396 -668.92396 406.64444 119.29204 277.8739 822.76738 -668.92396 0 Loop time of 0.031045 on 1 procs for 1 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.92395545 -668.92395545 -668.92395545 Force two-norm initial, final = 0.961991 0.961991 Force max component initial, final = 0.898456 0.898456 Final line search alpha, max atom move = 1.06146e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02827 | 0.02827 | 0.02827 | 0.0 | 91.06 Neigh | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 2.19 Comm | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.001499 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16890 -668.92326 -668.92326 550.83382 170.37815 262.81273 1219.3106 -668.92326 0 16891 -668.92326 -668.92326 550.83382 170.37815 262.81273 1219.3106 -668.92326 0 Loop time of 0.051563 on 1 procs for 1 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.923261427 -668.923261427 -668.923261427 Force two-norm initial, final = 1.38123 1.38123 Force max component initial, final = 1.33148 1.33148 Final line search alpha, max atom move = 3.58126e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048072 | 0.048072 | 0.048072 | 0.0 | 93.23 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 1.34 Comm | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Other | | 0.0021 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16891 -668.93351 -668.93351 628.45485 245.35091 163.50818 1476.5055 -668.93351 0 16899 -668.93586 -668.93586 4.42483 -217.56724 -7.5775907 238.41932 -668.93586 0 Loop time of 0.04129 on 1 procs for 8 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.933505083 -668.93585922 -668.93585922 Force two-norm initial, final = 1.65155 0.373761 Force max component initial, final = 1.61233 0.260287 Final line search alpha, max atom move = 7.32787e-08 1.90735e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032306 | 0.032306 | 0.032306 | 0.0 | 78.24 Neigh | 0.0058854 | 0.0058854 | 0.0058854 | 0.0 | 14.25 Comm | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Other | | 0.002012 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16899 -668.95602 -668.95602 -9.9765608 -169.29118 -183.65182 323.01332 -668.95602 0 16900 -668.95602 -668.95602 28.896258 -32.533107 -41.911238 161.13312 -668.95602 0 16901 -668.95602 -668.95602 28.896258 -32.533107 -41.911238 161.13312 -668.95602 0 Loop time of 0.032763 on 1 procs for 2 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.95601628 -668.95602203 -668.95602203 Force two-norm initial, final = 0.461595 0.22003 Force max component initial, final = 0.352825 0.175979 Final line search alpha, max atom move = 2.16769e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029497 | 0.029497 | 0.029497 | 0.0 | 90.03 Neigh | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 4.32 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 1.69 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.04 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Other | | 0.001268 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16901 -668.98298 -668.98298 -86.842412 -73.601099 -277.36438 90.438247 -668.98298 0 16904 -668.98302 -668.98302 74.860314 86.842927 36.114858 101.62316 -668.98302 0 Loop time of 0.0337541 on 1 procs for 3 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.982984526 -668.983023301 -668.983023301 Force two-norm initial, final = 0.362557 0.214643 Force max component initial, final = 0.302959 0.110985 Final line search alpha, max atom move = 1.71856e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030416 | 0.030416 | 0.030416 | 0.0 | 90.11 Neigh | 0.001431 | 0.001431 | 0.001431 | 0.0 | 4.24 Comm | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.001308 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16904 -669.01367 -669.01367 -158.11152 -116.85857 -236.75065 -120.72534 -669.01367 0 16920 -669.01626 -669.01626 99.859751 244.78876 96.345551 -41.555053 -669.01626 0 Loop time of 0.062654 on 1 procs for 16 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.013672072 -669.016255657 -669.016255657 Force two-norm initial, final = 0.399045 0.300789 Force max component initial, final = 0.258583 0.267368 Final line search alpha, max atom move = 7.13379e-08 1.90735e-08 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056019 | 0.056019 | 0.056019 | 0.0 | 89.41 Neigh | 0.0028219 | 0.0028219 | 0.0028219 | 0.0 | 4.50 Comm | 0.00108 | 0.00108 | 0.00108 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.07 Other | | 0.002687 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16920 -669.04944 -669.04944 -227.39272 -115.52562 -193.00649 -373.64606 -669.04944 0 16934 -669.05039 -669.05039 52.510077 100.9462 74.638202 -18.054172 -669.05039 0 Loop time of 0.058635 on 1 procs for 14 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.049437985 -669.050387628 -669.050387628 Force two-norm initial, final = 0.490783 0.143635 Force max component initial, final = 0.408051 0.110229 Final line search alpha, max atom move = 3.32682e-07 3.66714e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049247 | 0.049247 | 0.049247 | 0.0 | 83.99 Neigh | 0.0062389 | 0.0062389 | 0.0062389 | 0.0 | 10.64 Comm | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.002017 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16934 -669.07989 -669.07989 -271.36443 -278.47881 -178.11494 -357.49954 -669.07989 0 16947 -669.08089 -669.08089 14.618671 -27.900339 26.63958 45.116771 -669.08089 0 Loop time of 0.0572031 on 1 procs for 13 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.079888717 -669.080891918 -669.080891918 Force two-norm initial, final = 0.551681 0.0762369 Force max component initial, final = 0.390373 0.0492651 Final line search alpha, max atom move = 1.52553e-06 7.51552e-08 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037688 | 0.037688 | 0.037688 | 0.0 | 65.89 Neigh | 0.016282 | 0.016282 | 0.016282 | 0.0 | 28.46 Comm | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Other | | 0.002218 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16947 -669.09988 -669.09988 -158.89287 -182.78865 -140.49653 -153.39343 -669.09988 0 16949 -669.0999 -669.0999 9.0349437 -9.7434361 25.043867 11.8044 -669.0999 0 Loop time of 0.0324762 on 1 procs for 2 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.099876814 -669.09989534 -669.09989534 Force two-norm initial, final = 0.318676 0.105698 Force max component initial, final = 0.199574 0.0333008 Final line search alpha, max atom move = 9.09615e-07 3.02909e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029112 | 0.029112 | 0.029112 | 0.0 | 89.64 Neigh | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 3.31 Comm | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.06 Other | | 0.001677 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16949 -669.09958 -669.09958 64.543449 178.98439 -30.318433 44.96439 -669.09958 0 16950 -669.09958 -669.09958 64.543449 178.98439 -30.318433 44.96439 -669.09958 0 Loop time of 0.029789 on 1 procs for 1 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.099580792 -669.099580792 -669.099580792 Force two-norm initial, final = 0.222444 0.222444 Force max component initial, final = 0.195408 0.195408 Final line search alpha, max atom move = 1.95217e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0126 | 0.0126 | 0.0126 | 0.0 | 42.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Other | | 0.01678 | | | 56.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16950 -669.07459 -669.07459 328.46195 650.15779 13.94033 321.28772 -669.07459 0 16960 -669.07475 -669.07475 17.510398 -74.588796 94.20446 32.915529 -669.07475 0 Loop time of 0.0605509 on 1 procs for 10 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.074591 -669.074746421 -669.074746421 Force two-norm initial, final = 0.793056 0.13778 Force max component initial, final = 0.709818 0.102887 Final line search alpha, max atom move = 3.70767e-07 3.8147e-08 Iterations, force evaluations = 10 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042413 | 0.042413 | 0.042413 | 0.0 | 70.05 Neigh | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 3.41 Comm | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.06 Other | | 0.01505 | | | 24.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16960 -669.02366 -669.02366 400.45517 500.60607 201.17168 499.58775 -669.02366 0 16961 -669.02366 -669.02366 400.45517 500.60607 201.17168 499.58775 -669.02366 0 Loop time of 0.043015 on 1 procs for 1 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.023659664 -669.023659664 -669.023659664 Force two-norm initial, final = 0.825433 0.825433 Force max component initial, final = 0.546605 0.546605 Final line search alpha, max atom move = 1.74472e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039988 | 0.039988 | 0.039988 | 0.0 | 92.96 Neigh | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 1.60 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.06 Other | | 0.001733 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16961 -668.94682 -668.94682 814.70971 1011.6022 332.59354 1099.9334 -668.94682 0 16990 -668.95574 -668.95574 15.943313 0.62644215 89.084823 -41.881324 -668.95574 0 Loop time of 0.109598 on 1 procs for 29 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.946824458 -668.955739552 -668.955739552 Force two-norm initial, final = 1.72635 0.123807 Force max component initial, final = 1.201 0.0973268 Final line search alpha, max atom move = 4.89779e-07 4.76686e-08 Iterations, force evaluations = 29 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096929 | 0.096929 | 0.096929 | 0.0 | 88.44 Neigh | 0.0057571 | 0.0057571 | 0.0057571 | 0.0 | 5.25 Comm | 0.0018542 | 0.0018542 | 0.0018542 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.05 Other | | 0.004999 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16990 -668.86527 -668.86527 404.74275 345.36574 238.95394 629.90858 -668.86527 0 16992 -668.86529 -668.86529 189.52598 135.8293 37.670846 395.07779 -668.86529 0 Loop time of 0.0598052 on 1 procs for 2 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.865269521 -668.865293199 -668.865293199 Force two-norm initial, final = 0.880732 0.549421 Force max component initial, final = 0.688042 0.431555 Final line search alpha, max atom move = 2.20986e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054458 | 0.054458 | 0.054458 | 0.0 | 91.06 Neigh | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 3.24 Comm | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.04 Other | | 0.002517 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16992 -668.75422 -668.75422 517.94865 263.5774 171.13175 1119.1368 -668.75422 0 17000 -668.76726 -668.76726 230.23873 186.95356 182.1633 321.59933 -668.76726 0 17001 -668.76726 -668.76726 230.23873 186.95356 182.1633 321.59933 -668.76726 0 Loop time of 0.0696189 on 1 procs for 9 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.754219468 -668.767262838 -668.767262838 Force two-norm initial, final = 1.40308 0.503077 Force max component initial, final = 1.22251 0.351256 Final line search alpha, max atom move = 3.34893e-08 1.17633e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058092 | 0.058092 | 0.058092 | 0.0 | 83.44 Neigh | 0.0073752 | 0.0073752 | 0.0073752 | 0.0 | 10.59 Comm | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 1.90 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.04 Other | | 0.002774 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17001 -668.65262 -668.65262 481.9449 107.88219 317.35511 1020.5974 -668.65262 0 17041 -668.66477 -668.66477 244.21812 328.10001 191.32531 213.22905 -668.66477 0 Loop time of 0.128679 on 1 procs for 40 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.652623268 -668.664766733 -668.664766733 Force two-norm initial, final = 1.21274 0.479067 Force max component initial, final = 1.1151 0.358665 Final line search alpha, max atom move = 4.83039e-08 1.73249e-08 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049153 | 0.049153 | 0.049153 | 0.0 | 38.20 Neigh | 0.058693 | 0.058693 | 0.058693 | 0.0 | 45.61 Comm | 0.015223 | 0.015223 | 0.015223 | 0.0 | 11.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.05 Other | | 0.005545 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17041 -668.54568 -668.54568 443.61995 89.186822 325.62172 916.05133 -668.54568 0 17070 -668.55093 -668.55093 -81.613809 -113.98205 -52.961957 -77.897421 -668.55093 0 Loop time of 0.051899 on 1 procs for 29 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 = -668.54567672 -668.550931301 -668.550931301 Force two-norm initial, final = 1.1055 0.173058 Force max component initial, final = 1.00108 0.124617 Final line search alpha, max atom move = 4.69676e-07 5.85296e-08 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035825 | 0.035825 | 0.035825 | 0.0 | 69.03 Neigh | 0.010367 | 0.010367 | 0.010367 | 0.0 | 19.98 Comm | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.10 Other | | 0.003789 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 24 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17070 -668.42963 -668.42963 105.97547 -402.01154 83.464734 636.47323 -668.42963 0 17087 -668.43484 -668.43484 68.476491 -8.9158293 -90.428582 304.77388 -668.43484 0 Loop time of 0.0404439 on 1 procs for 17 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 = -668.429627001 -668.43484402 -668.43484402 Force two-norm initial, final = 0.88104 0.364758 Force max component initial, final = 0.695746 0.333121 Final line search alpha, max atom move = 6.58352e-08 2.19311e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029936 | 0.029936 | 0.029936 | 0.0 | 74.02 Neigh | 0.0060039 | 0.0060039 | 0.0060039 | 0.0 | 14.84 Comm | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.11 Other | | 0.0031 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17087 -668.31766 -668.31766 302.6699 -193.72646 41.38752 1060.3487 -668.31766 0 17100 -668.32369 -668.32369 117.6577 -57.9077 166.97955 243.90126 -668.32369 0 17104 -668.32383 -668.32383 130.59562 144.25941 34.32707 213.20039 -668.32383 0 Loop time of 0.046735 on 1 procs for 17 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.317655311 -668.323833281 -668.323833281 Force two-norm initial, final = 1.22948 0.315941 Force max component initial, final = 1.15922 0.233004 Final line search alpha, max atom move = 9.89924e-08 2.30656e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031221 | 0.031221 | 0.031221 | 0.0 | 66.80 Neigh | 0.0095775 | 0.0095775 | 0.0095775 | 0.0 | 20.49 Comm | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 2.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.06 Other | | 0.004668 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17104 -668.33904 -668.33904 -1.5623208 129.21263 -109.74213 -24.157461 -668.33904 0 17112 -668.3399 -668.3399 132.15004 217.59285 199.39444 -20.537153 -668.3399 0 Loop time of 0.0313051 on 1 procs for 8 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.339035655 -668.339898806 -668.339898806 Force two-norm initial, final = 0.21794 0.339846 Force max component initial, final = 0.141284 0.237904 Final line search alpha, max atom move = 7.75418e-08 1.84475e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02175 | 0.02175 | 0.02175 | 0.0 | 69.48 Neigh | 0.0060318 | 0.0060318 | 0.0060318 | 0.0 | 19.27 Comm | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002326 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17112 -668.23712 -668.23712 458.73027 270.55625 324.95723 780.67733 -668.23712 0 17174 -668.24821 -668.24821 193.74793 311.68795 79.846817 189.70903 -668.24821 0 Loop time of 0.0911229 on 1 procs for 62 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 = -668.237120687 -668.248207932 -668.248207932 Force two-norm initial, final = 1.01587 0.413761 Force max component initial, final = 0.853573 0.340934 Final line search alpha, max atom move = 4.95123e-08 1.68804e-08 Iterations, force evaluations = 62 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063487 | 0.063487 | 0.063487 | 0.0 | 69.67 Neigh | 0.017481 | 0.017481 | 0.017481 | 0.0 | 19.18 Comm | 0.0032544 | 0.0032544 | 0.0032544 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.08 Other | | 0.006826 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17174 -668.1688 -668.1688 608.78754 573.802 215.39884 1037.1618 -668.1688 0 17184 -668.17244 -668.17244 -124.13591 -100.27413 -135.13698 -136.99662 -668.17244 0 Loop time of 0.0297968 on 1 procs for 10 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.168795308 -668.172444943 -668.172444943 Force two-norm initial, final = 1.34841 0.294501 Force max component initial, final = 1.13432 0.149826 Final line search alpha, max atom move = 1.36186e-07 2.04043e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020584 | 0.020584 | 0.020584 | 0.0 | 69.08 Neigh | 0.0060947 | 0.0060947 | 0.0060947 | 0.0 | 20.45 Comm | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.001991 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17184 -668.11686 -668.11686 294.24725 227.15152 -1.0639178 656.65416 -668.11686 0 17200 -668.12499 -668.12499 103.39019 144.06405 113.59888 52.507645 -668.12499 0 17240 -668.13282 -668.13282 179.82858 236.27954 285.37496 17.831226 -668.13282 0 Loop time of 0.07654 on 1 procs for 56 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 = -668.116862668 -668.132819386 -668.132819386 Force two-norm initial, final = 0.796697 0.410314 Force max component initial, final = 0.718451 0.3124 Final line search alpha, max atom move = 4.52699e-08 1.41423e-08 Iterations, force evaluations = 56 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056542 | 0.056542 | 0.056542 | 0.0 | 73.87 Neigh | 0.012091 | 0.012091 | 0.012091 | 0.0 | 15.80 Comm | 0.0025094 | 0.0025094 | 0.0025094 | 0.0 | 3.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.09 Other | | 0.005316 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17240 -668.10144 -668.10144 538.0999 528.45116 395.63975 690.20878 -668.10144 0 17241 -668.10144 -668.10144 538.0999 528.45116 395.63975 690.20878 -668.10144 0 Loop time of 0.0197921 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 = -668.101435207 -668.101435207 -668.101435207 Force two-norm initial, final = 1.06757 1.06757 Force max component initial, final = 0.755381 0.755381 Final line search alpha, max atom move = 6.31254e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016836 | 0.016836 | 0.016836 | 0.0 | 85.06 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 3.54 Comm | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001656 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17241 -668.08186 -668.08186 811.33413 760.63085 477.09637 1196.2752 -668.08186 0 17267 -668.09017 -668.09017 223.7976 255.59021 270.41629 145.38631 -668.09017 0 Loop time of 0.0600419 on 1 procs for 26 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.081863984 -668.09016765 -668.09016765 Force two-norm initial, final = 1.6765 0.448202 Force max component initial, final = 1.30923 0.29611 Final line search alpha, max atom move = 3.22067e-08 9.53674e-09 Iterations, force evaluations = 26 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040996 | 0.040996 | 0.040996 | 0.0 | 68.28 Neigh | 0.012522 | 0.012522 | 0.012522 | 0.0 | 20.86 Comm | 0.0021896 | 0.0021896 | 0.0021896 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.06 Other | | 0.004297 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17267 -668.08357 -668.08357 364.37222 386.38872 302.2386 404.48935 -668.08357 0 17268 -668.08357 -668.08357 364.37222 386.38872 302.2386 404.48935 -668.08357 0 Loop time of 0.0189021 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 = -668.083574884 -668.083574884 -668.083574884 Force two-norm initial, final = 0.710393 0.710393 Force max component initial, final = 0.442853 0.442853 Final line search alpha, max atom move = 2.15348e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01563 | 0.01563 | 0.01563 | 0.0 | 82.69 Neigh | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 5.49 Comm | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001632 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17268 -668.08376 -668.08376 369.78992 409.91199 286.04778 413.40999 -668.08376 0 17269 -668.08376 -668.08376 369.78992 409.91199 286.04778 413.40999 -668.08376 0 Loop time of 0.020005 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 = -668.083762126 -668.083762126 -668.083762126 Force two-norm initial, final = 0.724483 0.724483 Force max component initial, final = 0.45262 0.45262 Final line search alpha, max atom move = 2.10701e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016955 | 0.016955 | 0.016955 | 0.0 | 84.75 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 3.52 Comm | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001713 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17269 -668.09052 -668.09052 238.78314 323.98032 221.97961 170.38948 -668.09052 0 17270 -668.09052 -668.09052 238.78314 323.98032 221.97961 170.38948 -668.09052 0 Loop time of 0.014631 on 1 procs for 1 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.090521737 -668.090521737 -668.090521737 Force two-norm initial, final = 0.47932 0.47932 Force max component initial, final = 0.354708 0.354708 Final line search alpha, max atom move = 5.37724e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012986 | 0.012986 | 0.012986 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.001244 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17270 -668.10462 -668.10462 -9.5860208 145.65343 117.60399 -292.01549 -668.10462 0 17272 -668.10472 -668.10472 24.880263 17.835901 16.07819 40.726699 -668.10472 0 Loop time of 0.0180171 on 1 procs for 2 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.104618992 -668.104723058 -668.104723058 Force two-norm initial, final = 0.401234 0.138673 Force max component initial, final = 0.319712 0.0445978 Final line search alpha, max atom move = 6.17866e-07 2.75554e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015397 | 0.015397 | 0.015397 | 0.0 | 85.46 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 4.10 Comm | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001349 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17272 -668.12805 -668.12805 -313.73613 -228.90726 -117.57365 -594.72747 -668.12805 0 17290 -668.13242 -668.13242 65.028036 91.468708 122.42006 -18.80466 -668.13242 0 Loop time of 0.0450292 on 1 procs for 18 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.128049886 -668.132419261 -668.132419261 Force two-norm initial, final = 0.76514 0.1838 Force max component initial, final = 0.651121 0.13399 Final line search alpha, max atom move = 3.61641e-07 4.84565e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029367 | 0.029367 | 0.029367 | 0.0 | 65.22 Neigh | 0.010949 | 0.010949 | 0.010949 | 0.0 | 24.32 Comm | 0.0017133 | 0.0017133 | 0.0017133 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.002961 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 30 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17290 -668.17225 -668.17225 -350.70329 -207.59398 -35.173634 -809.34224 -668.17225 0 17300 -668.17575 -668.17575 107.31598 212.93953 93.46327 15.545141 -668.17575 0 17301 -668.17575 -668.17575 107.31598 212.93953 93.46327 15.545141 -668.17575 0 Loop time of 0.034328 on 1 procs for 11 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 = -668.172253743 -668.175747839 -668.175747839 Force two-norm initial, final = 0.955148 0.280285 Force max component initial, final = 0.885858 0.233025 Final line search alpha, max atom move = 1.23127e-07 2.86915e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021548 | 0.021548 | 0.021548 | 0.0 | 62.77 Neigh | 0.0092943 | 0.0092943 | 0.0092943 | 0.0 | 27.07 Comm | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 3.87 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002114 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 20 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17301 -668.23424 -668.23424 -337.32841 -72.556049 -69.761062 -869.66811 -668.23424 0 17323 -668.24401 -668.24401 14.723809 -5.6908134 -18.413554 68.275795 -668.24401 0 Loop time of 0.048507 on 1 procs for 22 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 = -668.234242984 -668.244007607 -668.244007607 Force two-norm initial, final = 1.01102 0.120948 Force max component initial, final = 0.951637 0.0747308 Final line search alpha, max atom move = 5.66644e-07 4.23458e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029542 | 0.029542 | 0.029542 | 0.0 | 60.90 Neigh | 0.014117 | 0.014117 | 0.014117 | 0.0 | 29.10 Comm | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.002937 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 32 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17323 -668.32627 -668.32627 -394.72936 -144.41611 -179.0481 -860.72387 -668.32627 0 17337 -668.33299 -668.33299 64.186515 41.398138 9.9685412 141.19287 -668.33299 0 Loop time of 0.0405841 on 1 procs for 14 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 = -668.326268531 -668.332993829 -668.332993829 Force two-norm initial, final = 1.02639 0.240123 Force max component initial, final = 0.9415 0.154478 Final line search alpha, max atom move = 1.43105e-07 2.21065e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029344 | 0.029344 | 0.029344 | 0.0 | 72.30 Neigh | 0.0063765 | 0.0063765 | 0.0063765 | 0.0 | 15.71 Comm | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 4.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.00297 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17337 -668.42932 -668.42932 -261.0853 118.7441 -140.42293 -761.57708 -668.42932 0 17356 -668.43919 -668.43919 202.48636 216.6592 96.500689 294.29919 -668.43919 0 Loop time of 0.0438619 on 1 procs for 19 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 = -668.429321581 -668.439190166 -668.439190166 Force two-norm initial, final = 0.947098 0.437255 Force max component initial, final = 0.832779 0.321883 Final line search alpha, max atom move = 5.92559e-08 1.90735e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029011 | 0.029011 | 0.029011 | 0.0 | 66.14 Neigh | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 22.38 Comm | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003421 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17356 -668.5456 -668.5456 -73.229841 435.07197 -40.689057 -614.07244 -668.5456 0 17366 -668.55004 -668.55004 200.31144 201.39079 226.16257 173.38096 -668.55004 0 Loop time of 0.027689 on 1 procs for 10 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 = -668.545599276 -668.550043247 -668.550043247 Force two-norm initial, final = 0.857349 0.430367 Force max component initial, final = 0.671243 0.247194 Final line search alpha, max atom move = 5.80084e-08 1.43393e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021257 | 0.021257 | 0.021257 | 0.0 | 76.77 Neigh | 0.0036197 | 0.0036197 | 0.0036197 | 0.0 | 13.07 Comm | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Other | | 0.001926 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17366 -668.65463 -668.65463 -92.708561 373.72785 99.1145 -750.96803 -668.65463 0 17368 -668.65501 -668.65501 351.64396 421.05218 359.49482 274.38489 -668.65501 0 Loop time of 0.0178211 on 1 procs for 2 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 = -668.654629601 -668.655009327 -668.655009327 Force two-norm initial, final = 0.962529 0.729239 Force max component initial, final = 0.820714 0.459978 Final line search alpha, max atom move = 1.42714e-08 6.56452e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015298 | 0.015298 | 0.015298 | 0.0 | 85.84 Neigh | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 4.04 Comm | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001307 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17368 -668.74576 -668.74576 7.0730295 424.50213 228.71481 -631.99785 -668.74576 0 17396 -668.77836 -668.77836 115.97742 116.68143 153.18701 78.063807 -668.77836 0 Loop time of 0.0581861 on 1 procs for 28 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 = -668.745757971 -668.77836095 -668.77836095 Force two-norm initial, final = 1.00407 0.278984 Force max component initial, final = 0.690579 0.167323 Final line search alpha, max atom move = 1.13992e-07 1.90735e-08 Iterations, force evaluations = 28 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042711 | 0.042711 | 0.042711 | 0.0 | 73.40 Neigh | 0.0088861 | 0.0088861 | 0.0088861 | 0.0 | 15.27 Comm | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.69 Other | | 0.004309 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17396 -668.87435 -668.87435 -334.11228 -83.873786 43.120228 -961.58327 -668.87435 0 17400 -668.87492 -668.87492 -1305.5776 -1560.3482 -1699.8003 -656.58419 -668.87492 0 17412 -668.88207 -668.88207 67.974693 162.50893 141.42892 -100.01377 -668.88207 0 Loop time of 0.0449359 on 1 procs for 16 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 = -668.874354626 -668.882070063 -668.882070063 Force two-norm initial, final = 1.11353 0.306034 Force max component initial, final = 1.05034 0.177446 Final line search alpha, max atom move = 9.11911e-08 1.61815e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031081 | 0.031081 | 0.031081 | 0.0 | 69.17 Neigh | 0.0093286 | 0.0093286 | 0.0093286 | 0.0 | 20.76 Comm | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 3.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.002957 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17412 -668.96875 -668.96875 -446.9874 -244.07385 36.759867 -1133.6482 -668.96875 0 17445 -668.98577 -668.98577 343.8609 509.44432 28.147315 493.99106 -668.98577 0 Loop time of 0.0646441 on 1 procs for 33 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 = -668.968750558 -668.98577179 -668.98577179 Force two-norm initial, final = 1.29535 0.785395 Force max component initial, final = 1.23798 0.556093 Final line search alpha, max atom move = 1.71496e-08 9.53674e-09 Iterations, force evaluations = 33 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044889 | 0.044889 | 0.044889 | 0.0 | 69.44 Neigh | 0.013191 | 0.013191 | 0.013191 | 0.0 | 20.41 Comm | 0.0022464 | 0.0022464 | 0.0022464 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.08 Other | | 0.004265 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17445 -669.06235 -669.06235 -181.39528 -30.405272 -44.30568 -469.47488 -669.06235 0 17448 -669.06243 -669.06243 44.483691 52.574096 47.801827 33.075149 -669.06243 0 Loop time of 0.0195639 on 1 procs for 3 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.062354809 -669.062431663 -669.062431663 Force two-norm initial, final = 0.565769 0.247832 Force max component initial, final = 0.512457 0.0697339 Final line search alpha, max atom move = 1.66207e-07 1.15903e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016125 | 0.016125 | 0.016125 | 0.0 | 82.42 Neigh | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 7.41 Comm | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001402 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17448 -669.11247 -669.11247 -406.63446 -525.51994 5.7566726 -700.14012 -669.11247 0 17469 -669.1267 -669.1267 187.63323 275.25075 169.4129 118.23603 -669.1267 0 Loop time of 0.0613501 on 1 procs for 21 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.112466839 -669.126702334 -669.126702334 Force two-norm initial, final = 1.03927 0.420963 Force max component initial, final = 0.764177 0.30038 Final line search alpha, max atom move = 6.34979e-08 1.90735e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051132 | 0.051132 | 0.051132 | 0.0 | 83.35 Neigh | 0.0058978 | 0.0058978 | 0.0058978 | 0.0 | 9.61 Comm | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 2.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.06 Other | | 0.002925 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17469 -669.15515 -669.15515 -95.619853 -198.38523 217.24673 -305.72105 -669.15515 0 17471 -669.15525 -669.15525 268.0085 222.45868 385.02265 196.54418 -669.15525 0 Loop time of 0.0495601 on 1 procs for 2 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.155148103 -669.155253582 -669.155253582 Force two-norm initial, final = 0.504942 0.567248 Force max component initial, final = 0.33358 0.420012 Final line search alpha, max atom move = 2.70831e-08 1.13752e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025891 | 0.025891 | 0.025891 | 0.0 | 52.24 Neigh | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 1.40 Comm | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.05 Other | | 0.02233 | | | 45.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17471 -669.15281 -669.15281 206.49985 -24.842351 502.81411 141.52778 -669.15281 0 17472 -669.15281 -669.15281 206.49985 -24.842351 502.81411 141.52778 -669.15281 0 Loop time of 0.0355461 on 1 procs for 1 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.152812569 -669.152812569 -669.152812569 Force two-norm initial, final = 0.605217 0.605217 Force max component initial, final = 0.548562 0.548562 Final line search alpha, max atom move = 1.7385e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033845 | 0.033845 | 0.033845 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.04 Other | | 0.001271 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17472 -669.12474 -669.12474 389.13955 19.725716 699.11496 448.57798 -669.12474 0 17473 -669.12474 -669.12474 389.13955 19.725716 699.11496 448.57798 -669.12474 0 Loop time of 0.0281138 on 1 procs for 1 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.124743945 -669.124743945 -669.124743945 Force two-norm initial, final = 0.925045 0.925045 Force max component initial, final = 0.762723 0.762723 Final line search alpha, max atom move = 1.25036e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026088 | 0.026088 | 0.026088 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.05 Other | | 0.001533 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17473 -669.07954 -669.07954 754.00529 267.19798 964.61503 1030.2029 -669.07954 0 17484 -669.0833 -669.0833 52.279903 116.41511 36.801683 3.6229113 -669.0833 0 Loop time of 0.05796 on 1 procs for 11 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.079542779 -669.083298679 -669.083298679 Force two-norm initial, final = 1.58643 0.201983 Force max component initial, final = 1.12393 0.127077 Final line search alpha, max atom move = 1.67654e-07 2.1305e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040762 | 0.040762 | 0.040762 | 0.0 | 70.33 Neigh | 0.01084 | 0.01084 | 0.01084 | 0.0 | 18.70 Comm | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.05 Other | | 0.005291 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17484 -669.03388 -669.03388 491.83517 409.75077 331.91153 733.84322 -669.03388 0 17485 -669.03388 -669.03388 491.83517 409.75077 331.91153 733.84322 -669.03388 0 Loop time of 0.038908 on 1 procs for 1 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.033877786 -669.033877786 -669.033877786 Force two-norm initial, final = 0.99859 0.99859 Force max component initial, final = 0.800828 0.800828 Final line search alpha, max atom move = 1.19086e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035614 | 0.035614 | 0.035614 | 0.0 | 91.53 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 1.86 Comm | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Other | | 0.001904 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17485 -668.98342 -668.98342 907.02563 584.7163 630.0066 1506.354 -668.98342 0 17498 -668.98804 -668.98804 274.44028 269.61531 273.37006 280.33547 -668.98804 0 Loop time of 0.103873 on 1 procs for 13 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.983416846 -668.988041288 -668.988041288 Force two-norm initial, final = 1.91512 0.55334 Force max component initial, final = 1.64385 0.305856 Final line search alpha, max atom move = 3.11805e-08 9.53674e-09 Iterations, force evaluations = 13 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086273 | 0.086273 | 0.086273 | 0.0 | 83.06 Neigh | 0.008543 | 0.008543 | 0.008543 | 0.0 | 8.22 Comm | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.05 Other | | 0.007346 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 22 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17498 -668.9461 -668.9461 631.99463 332.32718 534.62638 1029.0303 -668.9461 0 17499 -668.9461 -668.9461 631.99463 332.32718 534.62638 1029.0303 -668.9461 0 Loop time of 0.0290959 on 1 procs for 1 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.946100765 -668.946100765 -668.946100765 Force two-norm initial, final = 1.332 1.332 Force max component initial, final = 1.12328 1.12328 Final line search alpha, max atom move = 4.24504e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026483 | 0.026483 | 0.026483 | 0.0 | 91.02 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 2.54 Comm | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.04 Other | | 0.001363 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17499 -668.91096 -668.91096 927.90053 317.35669 740.69634 1725.6486 -668.91096 0 17500 -668.91098 -668.91098 -75.718794 -575.04023 -229.46458 577.34843 -668.91098 0 17502 -668.91141 -668.91141 266.82134 257.72751 279.39947 263.33704 -668.91141 0 Loop time of 0.0426981 on 1 procs for 3 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.910955486 -668.911413806 -668.911413806 Force two-norm initial, final = 2.09779 0.577211 Force max component initial, final = 1.8837 0.30508 Final line search alpha, max atom move = 1.8313e-08 5.58693e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037791 | 0.037791 | 0.037791 | 0.0 | 88.51 Neigh | 0.0024123 | 0.0024123 | 0.0024123 | 0.0 | 5.65 Comm | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 1.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.00173 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17502 -668.88622 -668.88622 511.22017 233.78416 417.5612 882.31516 -668.88622 0 17503 -668.88622 -668.88622 511.22017 233.78416 417.5612 882.31516 -668.88622 0 Loop time of 0.0363429 on 1 procs for 1 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.886216927 -668.886216927 -668.886216927 Force two-norm initial, final = 1.1546 1.1546 Force max component initial, final = 0.963366 0.963366 Final line search alpha, max atom move = 4.9497e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032799 | 0.032799 | 0.032799 | 0.0 | 90.25 Neigh | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 1.89 Comm | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002136 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17503 -668.87239 -668.87239 705.30678 239.94037 475.77806 1400.2019 -668.87239 0 17518 -668.88898 -668.88898 125.85456 143.23846 123.78631 110.53891 -668.88898 0 Loop time of 0.0763299 on 1 procs for 15 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.872392762 -668.888984173 -668.888984173 Force two-norm initial, final = 1.69118 0.284159 Force max component initial, final = 1.52883 0.156469 Final line search alpha, max atom move = 8.76038e-08 1.37073e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047967 | 0.047967 | 0.047967 | 0.0 | 62.84 Neigh | 0.024284 | 0.024284 | 0.024284 | 0.0 | 31.81 Comm | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.04 Other | | 0.002653 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17518 -668.89031 -668.89031 256.90679 195.10901 104.90221 470.70914 -668.89031 0 17519 -668.89031 -668.89031 256.90679 195.10901 104.90221 470.70914 -668.89031 0 Loop time of 0.047965 on 1 procs for 1 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.890307527 -668.890307527 -668.890307527 Force two-norm initial, final = 0.595071 0.595071 Force max component initial, final = 0.514116 0.514116 Final line search alpha, max atom move = 1.85498e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044022 | 0.044022 | 0.044022 | 0.0 | 91.78 Neigh | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 2.28 Comm | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.05 Other | | 0.002037 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17519 -668.90221 -668.90221 321.50749 266.1236 7.2450108 691.15386 -668.90221 0 17520 -668.90221 -668.90221 321.50749 266.1236 7.2450108 691.15386 -668.90221 0 Loop time of 0.0295529 on 1 procs for 1 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.902214524 -668.902214524 -668.902214524 Force two-norm initial, final = 0.831126 0.831126 Force max component initial, final = 0.754889 0.754889 Final line search alpha, max atom move = 1.26333e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018738 | 0.018738 | 0.018738 | 0.0 | 63.41 Neigh | 0.0090251 | 0.0090251 | 0.0090251 | 0.0 | 30.54 Comm | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Other | | 0.001267 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17520 -668.92344 -668.92344 307.2992 314.69099 -155.87731 763.08392 -668.92344 0 17521 -668.92344 -668.92344 307.2992 314.69099 -155.87731 763.08392 -668.92344 0 Loop time of 0.038661 on 1 procs for 1 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.923435914 -668.923435914 -668.923435914 Force two-norm initial, final = 0.939025 0.939025 Force max component initial, final = 0.833452 0.833452 Final line search alpha, max atom move = 1.14425e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027139 | 0.027139 | 0.027139 | 0.0 | 70.20 Neigh | 0.0094011 | 0.0094011 | 0.0094011 | 0.0 | 24.32 Comm | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Other | | 0.001522 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17521 -668.95175 -668.95175 199.13079 276.77389 -365.69825 686.31673 -668.95175 0 17524 -668.95191 -668.95191 178.2329 216.43723 67.522769 250.73871 -668.95191 0 Loop time of 0.0504291 on 1 procs for 3 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.951753749 -668.95190978 -668.95190978 Force two-norm initial, final = 0.929272 0.431335 Force max component initial, final = 0.749606 0.273787 Final line search alpha, max atom move = 4.75805e-08 1.30269e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034306 | 0.034306 | 0.034306 | 0.0 | 68.03 Neigh | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 2.81 Comm | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Other | | 0.01403 | | | 27.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17524 -668.98433 -668.98433 -39.382779 24.528446 -167.34747 24.670684 -668.98433 0 17537 -668.98706 -668.98706 41.331126 45.085821 -22.102061 101.00962 -668.98706 0 Loop time of 0.0719681 on 1 procs for 13 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.984333132 -668.987059361 -668.987059361 Force two-norm initial, final = 0.342489 0.160384 Force max component initial, final = 0.182782 0.110322 Final line search alpha, max atom move = 2.94239e-07 3.24609e-08 Iterations, force evaluations = 13 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063449 | 0.063449 | 0.063449 | 0.0 | 88.16 Neigh | 0.0048347 | 0.0048347 | 0.0048347 | 0.0 | 6.72 Comm | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.05 Other | | 0.002479 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17537 -669.02162 -669.02162 -260.05946 -288.33343 -259.67498 -232.16999 -669.02162 0 17546 -669.02283 -669.02283 -80.903162 -44.074473 -142.55374 -56.08127 -669.02283 0 Loop time of 0.053376 on 1 procs for 9 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.021617324 -669.022834123 -669.022834123 Force two-norm initial, final = 0.517488 0.191818 Force max component initial, final = 0.314911 0.155677 Final line search alpha, max atom move = 2.06273e-07 3.21119e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032658 | 0.032658 | 0.032658 | 0.0 | 61.18 Neigh | 0.017708 | 0.017708 | 0.017708 | 0.0 | 33.18 Comm | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.06 Other | | 0.002046 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17546 -669.0549 -669.0549 -366.23527 -370.54402 -343.09699 -385.0648 -669.0549 0 17558 -669.05551 -669.05551 7.4201487 -24.930565 42.316468 4.8745436 -669.05551 0 Loop time of 0.0579228 on 1 procs for 12 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.054904495 -669.055512424 -669.055512424 Force two-norm initial, final = 0.701224 0.0830945 Force max component initial, final = 0.420525 0.046209 Final line search alpha, max atom move = 1.65106e-06 7.62939e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044809 | 0.044809 | 0.044809 | 0.0 | 77.36 Neigh | 0.0040205 | 0.0040205 | 0.0040205 | 0.0 | 6.94 Comm | 0.0064304 | 0.0064304 | 0.0064304 | 0.0 | 11.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.05 Other | | 0.002632 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17558 -669.07775 -669.07775 -146.27494 -144.20984 -94.270993 -200.344 -669.07775 0 17568 -669.07818 -669.07818 180.92313 124.15227 -23.515141 442.13227 -669.07818 0 Loop time of 0.033124 on 1 procs for 10 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.077747488 -669.078180215 -669.078180215 Force two-norm initial, final = 0.296054 0.50377 Force max component initial, final = 0.218761 0.482833 Final line search alpha, max atom move = 2.46319e-08 1.18931e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024118 | 0.024118 | 0.024118 | 0.0 | 72.81 Neigh | 0.0051582 | 0.0051582 | 0.0051582 | 0.0 | 15.57 Comm | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.00267 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17568 -669.08223 -669.08223 223.37893 313.01569 -85.270086 442.39119 -669.08223 0 17571 -669.08224 -669.08224 75.175176 154.2742 -193.27574 264.52707 -669.08224 0 Loop time of 0.033891 on 1 procs for 3 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.082229225 -669.082240172 -669.082240172 Force two-norm initial, final = 0.600331 0.397455 Force max component initial, final = 0.482996 0.288811 Final line search alpha, max atom move = 6.60415e-08 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028883 | 0.028883 | 0.028883 | 0.0 | 85.22 Neigh | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 5.87 Comm | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002156 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17571 -669.0621 -669.0621 295.1311 583.96343 -184.37667 485.80653 -669.0621 0 17581 -669.06264 -669.06264 121.7094 199.90684 -72.291798 237.51315 -669.06264 0 Loop time of 0.064939 on 1 procs for 10 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.06209756 -669.062642566 -669.062642566 Force two-norm initial, final = 0.860075 0.352418 Force max component initial, final = 0.637596 0.259329 Final line search alpha, max atom move = 6.65518e-08 1.72588e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056288 | 0.056288 | 0.056288 | 0.0 | 86.68 Neigh | 0.0046616 | 0.0046616 | 0.0046616 | 0.0 | 7.18 Comm | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.06 Other | | 0.002766 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17581 -669.01767 -669.01767 449.748 721.04907 -10.860861 639.05578 -669.01767 0 17600 -669.0191 -669.0191 204.96798 167.36689 159.70085 287.83622 -669.0191 0 17602 -669.0191 -669.0191 144.44757 137.2982 124.96665 171.07786 -669.0191 0 Loop time of 0.0482061 on 1 procs for 21 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 = -669.017671099 -669.019104613 -669.019104613 Force two-norm initial, final = 1.06173 0.277904 Force max component initial, final = 0.78733 0.186802 Final line search alpha, max atom move = 1.02105e-07 1.90735e-08 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03558 | 0.03558 | 0.03558 | 0.0 | 73.81 Neigh | 0.0071616 | 0.0071616 | 0.0071616 | 0.0 | 14.86 Comm | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 3.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003772 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 15 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17602 -668.95151 -668.95151 510.64477 611.02335 216.80278 704.10819 -668.95151 0 17629 -668.95406 -668.95406 60.887771 136.61674 166.82037 -120.7738 -668.95406 0 Loop time of 0.112241 on 1 procs for 27 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.951510414 -668.954058781 -668.954058781 Force two-norm initial, final = 1.07081 0.275982 Force max component initial, final = 0.768939 0.18225 Final line search alpha, max atom move = 1.27332e-07 2.32062e-08 Iterations, force evaluations = 27 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065507 | 0.065507 | 0.065507 | 0.0 | 58.36 Neigh | 0.027071 | 0.027071 | 0.027071 | 0.0 | 24.12 Comm | 0.0027163 | 0.0027163 | 0.0027163 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.07 Other | | 0.01687 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17629 -668.86897 -668.86897 405.17571 459.3294 266.92793 489.26981 -668.86897 0 17630 -668.86897 -668.86897 405.17571 459.3294 266.92793 489.26981 -668.86897 0 Loop time of 0.0183241 on 1 procs for 1 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.868971528 -668.868971528 -668.868971528 Force two-norm initial, final = 0.822418 0.822418 Force max component initial, final = 0.534427 0.534427 Final line search alpha, max atom move = 1.78448e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015549 | 0.015549 | 0.015549 | 0.0 | 84.85 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 3.86 Comm | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001523 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17630 -668.76363 -668.76363 695.71148 577.59566 354.34628 1155.1925 -668.76363 0 17654 -668.77631 -668.77631 54.866947 52.434675 29.844567 82.321598 -668.77631 0 Loop time of 0.0969849 on 1 procs for 24 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.763632717 -668.776307486 -668.776307486 Force two-norm initial, final = 1.54767 0.136822 Force max component initial, final = 1.26181 0.0899176 Final line search alpha, max atom move = 3.89852e-07 3.50546e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056858 | 0.056858 | 0.056858 | 0.0 | 58.63 Neigh | 0.033652 | 0.033652 | 0.033652 | 0.0 | 34.70 Comm | 0.0023205 | 0.0023205 | 0.0023205 | 0.0 | 2.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.05 Other | | 0.004103 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17654 -668.66546 -668.66546 278.21042 -30.815441 121.44386 744.00284 -668.66546 0 17655 -668.66546 -668.66546 278.21042 -30.815441 121.44386 744.00284 -668.66546 0 Loop time of 0.0329421 on 1 procs for 1 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.665464855 -668.665464855 -668.665464855 Force two-norm initial, final = 0.873292 0.873292 Force max component initial, final = 0.812948 0.812948 Final line search alpha, max atom move = 1.17311e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017076 | 0.017076 | 0.017076 | 0.0 | 51.84 Neigh | 0.001096 | 0.001096 | 0.001096 | 0.0 | 3.33 Comm | 0.012886 | 0.012886 | 0.012886 | 0.0 | 39.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.07 Other | | 0.001862 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17655 -668.54012 -668.54012 456.3275 -275.66902 211.71316 1432.9384 -668.54012 0 17681 -668.55757 -668.55757 10.542669 29.859458 -31.901168 33.669717 -668.55757 0 Loop time of 0.136614 on 1 procs for 26 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.540118442 -668.557567002 -668.557567002 Force two-norm initial, final = 1.71071 0.162199 Force max component initial, final = 1.56573 0.0412156 Final line search alpha, max atom move = 2.59314e-07 1.06878e-08 Iterations, force evaluations = 26 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10572 | 0.10572 | 0.10572 | 0.0 | 77.39 Neigh | 0.024188 | 0.024188 | 0.024188 | 0.0 | 17.71 Comm | 0.0021503 | 0.0021503 | 0.0021503 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.04 Other | | 0.004494 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17681 -668.43791 -668.43791 173.21867 -257.63119 71.086181 706.20102 -668.43791 0 17690 -668.4414 -668.4414 255.62233 220.10493 284.76037 262.00168 -668.4414 0 Loop time of 0.0354631 on 1 procs for 9 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.437914017 -668.441400221 -668.441400221 Force two-norm initial, final = 0.862539 0.513865 Force max component initial, final = 0.7719 0.311277 Final line search alpha, max atom move = 2.36323e-08 7.35618e-09 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026917 | 0.026917 | 0.026917 | 0.0 | 75.90 Neigh | 0.0056207 | 0.0056207 | 0.0056207 | 0.0 | 15.85 Comm | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.001937 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17690 -668.32585 -668.32585 475.59586 47.13256 397.23646 982.41856 -668.32585 0 17700 -668.33004 -668.33004 -49.471214 58.735481 1.8084088 -208.95753 -668.33004 0 17707 -668.33222 -668.33222 39.05455 -114.44105 89.745268 141.85943 -668.33222 0 Loop time of 0.0419021 on 1 procs for 17 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.325849624 -668.332223733 -668.332223733 Force two-norm initial, final = 1.18693 0.269593 Force max component initial, final = 1.07388 0.155048 Final line search alpha, max atom move = 1.10253e-07 1.70946e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026423 | 0.026423 | 0.026423 | 0.0 | 63.06 Neigh | 0.010981 | 0.010981 | 0.010981 | 0.0 | 26.21 Comm | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 3.92 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.002797 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 28 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17707 -668.35325 -668.35325 -108.06343 -127.94287 -50.35788 -145.88953 -668.35325 0 17741 -668.35658 -668.35658 240.80909 206.63684 269.48905 246.30136 -668.35658 0 Loop time of 0.08513 on 1 procs for 34 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.353250135 -668.356575282 -668.356575282 Force two-norm initial, final = 0.25326 0.462306 Force max component initial, final = 0.159512 0.294625 Final line search alpha, max atom move = 3.3713e-08 9.93268e-09 Iterations, force evaluations = 34 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060531 | 0.060531 | 0.060531 | 0.0 | 71.10 Neigh | 0.0099547 | 0.0099547 | 0.0099547 | 0.0 | 11.69 Comm | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 2.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.06 Other | | 0.01268 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17741 -668.25499 -668.25499 564.18541 275.54974 381.75992 1035.2466 -668.25499 0 17751 -668.25862 -668.25862 -135.05789 -121.58207 -118.50057 -165.09103 -668.25862 0 Loop time of 0.0264168 on 1 procs for 10 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 = -668.254992082 -668.25861902 -668.25861902 Force two-norm initial, final = 1.27816 0.308984 Force max component initial, final = 1.13179 0.180475 Final line search alpha, max atom move = 1.52681e-07 2.7555e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018714 | 0.018714 | 0.018714 | 0.0 | 70.84 Neigh | 0.0050559 | 0.0050559 | 0.0050559 | 0.0 | 19.14 Comm | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.0017 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17751 -668.17777 -668.17777 269.92419 141.91653 15.145819 652.71021 -668.17777 0 17784 -668.18929 -668.18929 137.27852 29.3396 207.01075 175.48522 -668.18929 0 Loop time of 0.0490921 on 1 procs for 33 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.177774905 -668.189294946 -668.189294946 Force two-norm initial, final = 0.774885 0.351894 Force max component initial, final = 0.713846 0.226502 Final line search alpha, max atom move = 8.4209e-08 1.90735e-08 Iterations, force evaluations = 33 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036098 | 0.036098 | 0.036098 | 0.0 | 73.53 Neigh | 0.0079622 | 0.0079622 | 0.0079622 | 0.0 | 16.22 Comm | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003337 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17784 -668.13518 -668.13518 543.17634 344.71105 338.65844 946.15954 -668.13518 0 17800 -668.13921 -668.13921 -5.3896145 22.572701 13.095355 -51.8369 -668.13921 0 17802 -668.13928 -668.13928 101.85205 23.555676 47.689896 234.31059 -668.13928 0 Loop time of 0.0430491 on 1 procs for 18 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.135176282 -668.139284952 -668.139284952 Force two-norm initial, final = 1.18508 0.288442 Force max component initial, final = 1.03507 0.256315 Final line search alpha, max atom move = 7.16771e-08 1.83719e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026779 | 0.026779 | 0.026779 | 0.0 | 62.21 Neigh | 0.011877 | 0.011877 | 0.011877 | 0.0 | 27.59 Comm | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 3.83 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.00269 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 30 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17802 -668.10368 -668.10368 451.20992 304.03385 163.37756 886.21834 -668.10368 0 17811 -668.1071 -668.1071 149.57608 177.22721 160.39083 111.11018 -668.1071 0 Loop time of 0.0254419 on 1 procs for 9 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 = -668.103678165 -668.107102765 -668.107102765 Force two-norm initial, final = 1.07116 0.346931 Force max component initial, final = 0.969748 0.193987 Final line search alpha, max atom move = 8.57947e-08 1.66431e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017855 | 0.017855 | 0.017855 | 0.0 | 70.18 Neigh | 0.0050347 | 0.0050347 | 0.0050347 | 0.0 | 19.79 Comm | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.001614 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17811 -668.08814 -668.08814 393.87365 378.84724 234.385 568.38871 -668.08814 0 17816 -668.08816 -668.08816 185.97922 170.44102 41.693118 345.80354 -668.08816 0 Loop time of 0.0279748 on 1 procs for 5 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.088137337 -668.088156318 -668.088156318 Force two-norm initial, final = 0.813022 0.465349 Force max component initial, final = 0.622115 0.378504 Final line search alpha, max atom move = 5.03917e-08 1.90735e-08 Iterations, force evaluations = 5 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020423 | 0.020423 | 0.020423 | 0.0 | 73.00 Neigh | 0.0044174 | 0.0044174 | 0.0044174 | 0.0 | 15.79 Comm | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002148 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17816 -668.07937 -668.07937 316.07107 287.15965 71.853807 589.19974 -668.07937 0 17817 -668.07937 -668.07937 316.07107 287.15965 71.853807 589.19974 -668.07937 0 Loop time of 0.0157599 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 = -668.079366038 -668.079366038 -668.079366038 Force two-norm initial, final = 0.755845 0.755845 Force max component initial, final = 0.644942 0.644942 Final line search alpha, max atom move = 1.4787e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013403 | 0.013403 | 0.013403 | 0.0 | 85.04 Neigh | 0.000669 | 0.000669 | 0.000669 | 0.0 | 4.24 Comm | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001225 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17817 -668.0802 -668.0802 317.60308 307.6764 52.770315 592.36253 -668.0802 0 17868 -668.1007 -668.1007 112.19768 80.71474 43.631835 212.24646 -668.1007 0 Loop time of 0.0906501 on 1 procs for 51 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 = -668.080203419 -668.10069615 -668.10069615 Force two-norm initial, final = 0.766401 0.279748 Force max component initial, final = 0.648404 0.232314 Final line search alpha, max atom move = 8.21023e-08 1.90735e-08 Iterations, force evaluations = 51 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051943 | 0.051943 | 0.051943 | 0.0 | 57.30 Neigh | 0.029706 | 0.029706 | 0.029706 | 0.0 | 32.77 Comm | 0.0037129 | 0.0037129 | 0.0037129 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.06 Other | | 0.005234 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 78 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17868 -668.10712 -668.10712 -9.1026476 5.6644092 -13.245404 -19.726948 -668.10712 0 17894 -668.10839 -668.10839 113.46351 89.76507 82.347582 168.27787 -668.10839 0 Loop time of 0.052346 on 1 procs for 26 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.107119431 -668.108390924 -668.108390924 Force two-norm initial, final = 0.132294 0.234126 Force max component initial, final = 0.0216016 0.184271 Final line search alpha, max atom move = 1.61786e-07 2.98125e-08 Iterations, force evaluations = 26 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037499 | 0.037499 | 0.037499 | 0.0 | 71.64 Neigh | 0.00929 | 0.00929 | 0.00929 | 0.0 | 17.75 Comm | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.09 Other | | 0.003675 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17894 -668.12193 -668.12193 -117.03746 -69.678349 -13.780849 -267.65319 -668.12193 0 17900 -668.12311 -668.12311 433.87076 487.82192 447.35142 366.43895 -668.12311 0 17902 -668.12311 -668.12311 242.45578 299.25618 279.30042 148.81075 -668.12311 0 Loop time of 0.0326262 on 1 procs for 8 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.121929992 -668.123112384 -668.123112384 Force two-norm initial, final = 0.33573 0.483967 Force max component initial, final = 0.293063 0.327626 Final line search alpha, max atom move = 2.91086e-08 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023897 | 0.023897 | 0.023897 | 0.0 | 73.24 Neigh | 0.0052412 | 0.0052412 | 0.0052412 | 0.0 | 16.06 Comm | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 3.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002339 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17902 -668.14689 -668.14689 -84.002293 64.834409 149.46326 -466.30455 -668.14689 0 17918 -668.15132 -668.15132 27.506808 -22.821449 -15.556094 120.89797 -668.15132 0 Loop time of 0.0366669 on 1 procs for 16 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 = -668.146893479 -668.151316078 -668.151316078 Force two-norm initial, final = 0.57849 0.158765 Force max component initial, final = 0.510479 0.132385 Final line search alpha, max atom move = 3.45188e-07 4.56977e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024693 | 0.024693 | 0.024693 | 0.0 | 67.35 Neigh | 0.0082221 | 0.0082221 | 0.0082221 | 0.0 | 22.42 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002305 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17918 -668.19126 -668.19126 -374.4073 -311.54961 -167.85569 -643.8166 -668.19126 0 17932 -668.19651 -668.19651 6.2301543 -128.28498 -162.23347 309.20892 -668.19651 0 Loop time of 0.0353241 on 1 procs for 14 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.191260683 -668.196509517 -668.196509517 Force two-norm initial, final = 0.846722 0.430861 Force max component initial, final = 0.704672 0.338521 Final line search alpha, max atom move = 5.63435e-08 1.90735e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025062 | 0.025062 | 0.025062 | 0.0 | 70.95 Neigh | 0.0066082 | 0.0066082 | 0.0066082 | 0.0 | 18.71 Comm | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.11 Other | | 0.002389 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17932 -668.25548 -668.25548 -427.54184 -409.21788 -321.08828 -552.31935 -668.25548 0 17940 -668.26167 -668.26167 187.63785 257.9803 82.097266 222.83597 -668.26167 0 Loop time of 0.027462 on 1 procs for 8 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 = -668.255482485 -668.26166505 -668.26166505 Force two-norm initial, final = 0.904816 0.432748 Force max component initial, final = 0.604353 0.282226 Final line search alpha, max atom move = 5.96177e-08 1.68257e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021011 | 0.021011 | 0.021011 | 0.0 | 76.51 Neigh | 0.0036111 | 0.0036111 | 0.0036111 | 0.0 | 13.15 Comm | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.11 Other | | 0.001923 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17940 -668.34057 -668.34057 -205.83596 114.22158 -64.276092 -667.45337 -668.34057 0 17948 -668.34936 -668.34936 125.05122 381.34165 241.04753 -247.23553 -668.34936 0 Loop time of 0.0241561 on 1 procs for 8 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.340565603 -668.349358171 -668.349358171 Force two-norm initial, final = 0.81289 0.594806 Force max component initial, final = 0.730073 0.417001 Final line search alpha, max atom move = 3.13511e-08 1.30734e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018893 | 0.018893 | 0.018893 | 0.0 | 78.21 Neigh | 0.002789 | 0.002789 | 0.002789 | 0.0 | 11.55 Comm | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.001687 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17948 -668.44157 -668.44157 -178.00665 452.93911 116.31011 -1103.2692 -668.44157 0 17979 -668.46303 -668.46303 239.86176 341.25806 142.63739 235.68982 -668.46303 0 Loop time of 0.0491931 on 1 procs for 31 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 = -668.441574632 -668.463029205 -668.463029205 Force two-norm initial, final = 1.35504 0.520401 Force max component initial, final = 1.20645 0.372869 Final line search alpha, max atom move = 4.02293e-08 1.50003e-08 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038323 | 0.038323 | 0.038323 | 0.0 | 77.90 Neigh | 0.0055919 | 0.0055919 | 0.0055919 | 0.0 | 11.37 Comm | 0.001555 | 0.001555 | 0.001555 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.07 Other | | 0.003688 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15669 ave 15669 max 15669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15669 Ave neighs/atom = 135.078 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17979 -668.56518 -668.56518 -6.111844 554.17541 44.398665 -616.90961 -668.56518 0 17986 -668.57111 -668.57111 150.33942 196.67674 68.898167 185.44336 -668.57111 0 Loop time of 0.028914 on 1 procs for 7 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 = -668.565181474 -668.57110671 -668.57110671 Force two-norm initial, final = 0.986574 0.355688 Force max component initial, final = 0.674314 0.214869 Final line search alpha, max atom move = 6.12865e-08 1.31686e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022807 | 0.022807 | 0.022807 | 0.0 | 78.88 Neigh | 0.002888 | 0.002888 | 0.002888 | 0.0 | 9.99 Comm | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.12 Other | | 0.002309 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17986 -668.66997 -668.66997 -116.54191 349.81881 -18.994056 -680.45048 -668.66997 0 18000 -668.68111 -668.68111 -414.57805 -363.96828 -220.4502 -659.31568 -668.68111 0 18003 -668.68132 -668.68132 31.084869 -10.201384 -38.125298 141.58129 -668.68132 0 Loop time of 0.0466971 on 1 procs for 17 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.669974829 -668.681321889 -668.681321889 Force two-norm initial, final = 0.898392 0.23812 Force max component initial, final = 0.743654 0.154798 Final line search alpha, max atom move = 1.96245e-07 3.03784e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030217 | 0.030217 | 0.030217 | 0.0 | 64.71 Neigh | 0.011491 | 0.011491 | 0.011491 | 0.0 | 24.61 Comm | 0.001771 | 0.001771 | 0.001771 | 0.0 | 3.79 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003164 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 26 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18003 -668.77423 -668.77423 -301.50039 -23.972748 -116.89229 -763.63614 -668.77423 0 18065 -668.80048 -668.80048 -45.107979 148.6653 -151.63766 -132.35158 -668.80048 0 Loop time of 0.100658 on 1 procs for 62 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 = -668.774231384 -668.800484902 -668.800484902 Force two-norm initial, final = 0.925172 0.286922 Force max component initial, final = 0.834411 0.165616 Final line search alpha, max atom move = 6.13622e-08 1.01626e-08 Iterations, force evaluations = 62 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068661 | 0.068661 | 0.068661 | 0.0 | 68.21 Neigh | 0.021375 | 0.021375 | 0.021375 | 0.0 | 21.24 Comm | 0.0035636 | 0.0035636 | 0.0035636 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.08 Other | | 0.006976 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18065 -668.89284 -668.89284 -466.76331 -64.468255 -211.88583 -1123.9358 -668.89284 0 18076 -668.8979 -668.8979 86.549806 278.20121 -144.44099 125.8892 -668.8979 0 Loop time of 0.0279431 on 1 procs for 11 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 = -668.89283743 -668.897904376 -668.897904376 Force two-norm initial, final = 1.28816 0.395331 Force max component initial, final = 1.22769 0.303767 Final line search alpha, max atom move = 6.27898e-08 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02117 | 0.02117 | 0.02117 | 0.0 | 75.76 Neigh | 0.0040479 | 0.0040479 | 0.0040479 | 0.0 | 14.49 Comm | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001827 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18076 -668.97771 -668.97771 -384.26003 -121.40119 -199.11335 -832.26555 -668.97771 0 18079 -668.97793 -668.97793 85.477754 157.52652 127.64274 -28.735996 -668.97793 0 Loop time of 0.019572 on 1 procs for 3 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.977708123 -668.977926538 -668.977926538 Force two-norm initial, final = 0.990212 0.374818 Force max component initial, final = 0.90884 0.171977 Final line search alpha, max atom move = 5.54534e-08 9.53674e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016147 | 0.016147 | 0.016147 | 0.0 | 82.50 Neigh | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 7.41 Comm | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.06 Other | | 0.001405 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18079 -669.03543 -669.03543 -371.72007 -356.52651 86.162565 -844.79627 -669.03543 0 18098 -669.05297 -669.05297 411.769 476.6387 687.03099 71.637307 -669.05297 0 Loop time of 0.0492041 on 1 procs for 19 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 = -669.035431001 -669.052970947 -669.052970947 Force two-norm initial, final = 1.12177 0.938721 Force max component initial, final = 0.922366 0.749809 Final line search alpha, max atom move = 1.11027e-08 8.32492e-09 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037135 | 0.037135 | 0.037135 | 0.0 | 75.47 Neigh | 0.006494 | 0.006494 | 0.006494 | 0.0 | 13.20 Comm | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.10 Other | | 0.003948 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18098 -669.09527 -669.09527 40.75265 -31.981596 711.43503 -557.19548 -669.09527 0 18100 -669.09568 -669.09568 51.121288 26.489993 -16.31256 143.18643 -669.09568 0 18121 -669.1112 -669.1112 38.327048 110.3963 -17.782799 22.367638 -669.1112 0 Loop time of 0.039566 on 1 procs for 23 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 = -669.095274507 -669.111201612 -669.111201612 Force two-norm initial, final = 1.01595 0.177066 Force max component initial, final = 0.776443 0.120479 Final line search alpha, max atom move = 3.07515e-07 3.70491e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027962 | 0.027962 | 0.027962 | 0.0 | 70.67 Neigh | 0.0075593 | 0.0075593 | 0.0075593 | 0.0 | 19.11 Comm | 0.001406 | 0.001406 | 0.001406 | 0.0 | 3.55 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.07 Other | | 0.002599 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18121 -669.12844 -669.12844 -173.50961 -293.32441 71.642038 -298.84644 -669.12844 0 18123 -669.12848 -669.12848 129.54548 42.874067 306.04206 39.720302 -669.12848 0 Loop time of 0.019774 on 1 procs for 2 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.12844429 -669.128479682 -669.128479682 Force two-norm initial, final = 0.480433 0.362637 Force max component initial, final = 0.326122 0.333934 Final line search alpha, max atom move = 5.09841e-08 1.70253e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016828 | 0.016828 | 0.016828 | 0.0 | 85.10 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 3.57 Comm | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001646 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18123 -669.1169 -669.1169 114.02181 -160.69395 439.84271 62.916677 -669.1169 0 18124 -669.1169 -669.1169 114.02181 -160.69395 439.84271 62.916677 -669.1169 0 Loop time of 0.0192101 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.116899846 -669.116899846 -669.116899846 Force two-norm initial, final = 0.530793 0.530793 Force max component initial, final = 0.479936 0.479936 Final line search alpha, max atom move = 3.97417e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016955 | 0.016955 | 0.016955 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.15 Other | | 0.001712 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18124 -669.08239 -669.08239 302.47539 -120.7164 619.59815 408.54442 -669.08239 0 18131 -669.08293 -669.08293 278.47219 334.26749 287.18289 213.96617 -669.08293 0 Loop time of 0.0237341 on 1 procs for 7 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 = -669.08238514 -669.082930302 -669.082930302 Force two-norm initial, final = 0.836137 0.55204 Force max component initial, final = 0.676076 0.364868 Final line search alpha, max atom move = 2.07501e-08 7.57103e-09 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020391 | 0.020391 | 0.020391 | 0.0 | 85.92 Neigh | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 3.01 Comm | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.12 Other | | 0.001927 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18131 -669.03399 -669.03399 618.08594 541.85538 509.29231 803.11011 -669.03399 0 18133 -669.034 -669.034 390.07601 317.71125 287.42359 565.0932 -669.034 0 Loop time of 0.023186 on 1 procs for 2 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.033987024 -669.033999624 -669.033999624 Force two-norm initial, final = 1.22224 0.816338 Force max component initial, final = 0.876327 0.616639 Final line search alpha, max atom move = 1.54657e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019099 | 0.019099 | 0.019099 | 0.0 | 82.37 Neigh | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 6.19 Comm | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.001919 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18133 -668.97881 -668.97881 787.60988 541.06283 538.00392 1283.7629 -668.97881 0 18139 -668.97947 -668.97947 220.71761 109.50806 119.2084 433.43635 -668.97947 0 Loop time of 0.02705 on 1 procs for 6 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 = -668.978807236 -668.979470096 -668.979470096 Force two-norm initial, final = 1.6846 0.650721 Force max component initial, final = 1.40091 0.472963 Final line search alpha, max atom move = 2.01638e-08 9.53674e-09 Iterations, force evaluations = 6 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020319 | 0.020319 | 0.020319 | 0.0 | 75.12 Neigh | 0.0038884 | 0.0038884 | 0.0038884 | 0.0 | 14.37 Comm | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001936 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18139 -668.92519 -668.92519 598.48419 236.96968 372.48877 1185.9941 -668.92519 0 18154 -668.94031 -668.94031 239.61371 273.14008 273.2908 172.41024 -668.94031 0 Loop time of 0.037631 on 1 procs for 15 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 = -668.925193965 -668.940311329 -668.940311329 Force two-norm initial, final = 1.49625 0.477496 Force max component initial, final = 1.29449 0.298415 Final line search alpha, max atom move = 3.1958e-08 9.53674e-09 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024167 | 0.024167 | 0.024167 | 0.0 | 64.22 Neigh | 0.009819 | 0.009819 | 0.009819 | 0.0 | 26.09 Comm | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002224 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 27 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18154 -668.89847 -668.89847 566.49867 316.93264 492.55494 890.00842 -668.89847 0 18159 -668.89857 -668.89857 168.37157 131.87027 162.43201 210.81243 -668.89857 0 Loop time of 0.027112 on 1 procs for 5 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 = -668.898466983 -668.898573409 -668.898573409 Force two-norm initial, final = 1.18117 0.383793 Force max component initial, final = 0.971637 0.230126 Final line search alpha, max atom move = 5.40972e-08 1.24492e-08 Iterations, force evaluations = 5 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02126 | 0.02126 | 0.02126 | 0.0 | 78.41 Neigh | 0.002919 | 0.002919 | 0.002919 | 0.0 | 10.77 Comm | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002078 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18159 -668.86434 -668.86434 443.49907 111.95388 341.29369 877.24965 -668.86434 0 18172 -668.87221 -668.87221 57.03233 222.06803 -136.32081 85.349771 -668.87221 0 Loop time of 0.0358472 on 1 procs for 13 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 = -668.864342446 -668.872210529 -668.872210529 Force two-norm initial, final = 1.08065 0.32395 Force max component initial, final = 0.957848 0.242579 Final line search alpha, max atom move = 1.01914e-07 2.47221e-08 Iterations, force evaluations = 13 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030252 | 0.030252 | 0.030252 | 0.0 | 84.39 Neigh | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 3.78 Comm | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.003178 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18172 -668.85154 -668.85154 282.33621 210.31497 -17.127864 653.82151 -668.85154 0 18181 -668.85183 -668.85183 457.22692 509.29082 534.46705 327.92289 -668.85183 0 Loop time of 0.0325251 on 1 procs for 9 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.851540379 -668.851826457 -668.851826457 Force two-norm initial, final = 0.76715 0.895763 Force max component initial, final = 0.714051 0.583835 Final line search alpha, max atom move = 9.7422e-09 5.68784e-09 Iterations, force evaluations = 9 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02552 | 0.02552 | 0.02552 | 0.0 | 78.46 Neigh | 0.0034318 | 0.0034318 | 0.0034318 | 0.0 | 10.55 Comm | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002517 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18181 -668.84211 -668.84211 636.68313 526.38616 585.73845 797.92476 -668.84211 0 18191 -668.84742 -668.84742 1.0102004 -84.480848 7.1257271 80.385722 -668.84742 0 Loop time of 0.0353069 on 1 procs for 10 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 = -668.842105332 -668.847422385 -668.847422385 Force two-norm initial, final = 1.24098 0.203145 Force max component initial, final = 0.871381 0.0922745 Final line search alpha, max atom move = 2.06704e-07 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023282 | 0.023282 | 0.023282 | 0.0 | 65.94 Neigh | 0.008229 | 0.008229 | 0.008229 | 0.0 | 23.31 Comm | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002478 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18191 -668.851 -668.851 118.75768 -27.717059 -10.747939 394.73803 -668.851 0 18192 -668.851 -668.851 118.75768 -27.717059 -10.747939 394.73803 -668.851 0 Loop time of 0.0167241 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 = -668.851001571 -668.851001571 -668.851001571 Force two-norm initial, final = 0.45575 0.45575 Force max component initial, final = 0.431221 0.431221 Final line search alpha, max atom move = 4.42314e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014232 | 0.014232 | 0.014232 | 0.0 | 85.10 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 4.06 Comm | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001329 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18192 -668.8645 -668.8645 173.70965 42.753803 -95.929137 574.30428 -668.8645 0 18196 -668.86453 -668.86453 143.44945 131.22925 100.07763 199.04148 -668.86453 0 Loop time of 0.0250709 on 1 procs for 4 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.864500085 -668.8645346 -668.8645346 Force two-norm initial, final = 0.656035 0.32096 Force max component initial, final = 0.627383 0.217389 Final line search alpha, max atom move = 8.77388e-08 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018577 | 0.018577 | 0.018577 | 0.0 | 74.10 Neigh | 0.0037043 | 0.0037043 | 0.0037043 | 0.0 | 14.78 Comm | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.001894 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18196 -668.88666 -668.88666 124.36237 175.43051 -37.950458 235.60706 -668.88666 0 18197 -668.88666 -668.88666 124.36237 175.43051 -37.950458 235.60706 -668.88666 0 Loop time of 0.0164359 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 = -668.886661829 -668.886661829 -668.886661829 Force two-norm initial, final = 0.37466 0.37466 Force max component initial, final = 0.257386 0.257386 Final line search alpha, max atom move = 7.41045e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013906 | 0.013906 | 0.013906 | 0.0 | 84.61 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 4.34 Comm | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001278 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18197 -668.91523 -668.91523 17.177489 130.72669 -206.54235 127.34813 -668.91523 0 18200 -668.91709 -668.91709 -534.50684 -1214.1097 -725.56116 336.15038 -668.91709 0 18205 -668.91786 -668.91786 76.188153 122.03047 67.299245 39.234741 -668.91786 0 Loop time of 0.0291309 on 1 procs for 8 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.91522941 -668.91785618 -668.91785618 Force two-norm initial, final = 0.396653 0.187385 Force max component initial, final = 0.225635 0.133303 Final line search alpha, max atom move = 2.47137e-07 3.29441e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023163 | 0.023163 | 0.023163 | 0.0 | 79.51 Neigh | 0.0025184 | 0.0025184 | 0.0025184 | 0.0 | 8.65 Comm | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 3.24 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.11 Other | | 0.00246 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18205 -668.95243 -668.95243 -127.95488 -58.288961 -119.16205 -206.41362 -668.95243 0 18216 -668.95336 -668.95336 41.387919 11.866471 -33.51547 145.81276 -668.95336 0 Loop time of 0.0281749 on 1 procs for 11 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.952428451 -668.953355978 -668.953355978 Force two-norm initial, final = 0.292168 0.176006 Force max component initial, final = 0.225481 0.159292 Final line search alpha, max atom move = 2.73331e-07 4.35395e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020367 | 0.020367 | 0.020367 | 0.0 | 72.29 Neigh | 0.0048943 | 0.0048943 | 0.0048943 | 0.0 | 17.37 Comm | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.001902 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18216 -668.99025 -668.99025 -229.4317 -284.86408 -211.76126 -191.66976 -668.99025 0 18218 -668.99031 -668.99031 7.0467819 -37.560944 23.477218 35.224072 -668.99031 0 Loop time of 0.0576382 on 1 procs for 2 steps with 116 atoms 27.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.990249165 -668.99031045 -668.99031045 Force two-norm initial, final = 0.453529 0.12408 Force max component initial, final = 0.311152 0.0410251 Final line search alpha, max atom move = 7.83679e-07 3.21505e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05582 | 0.05582 | 0.05582 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.04 Other | | 0.001376 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18218 -669.02391 -669.02391 -248.20733 -325.94907 -120.59159 -298.08133 -669.02391 0 18233 -669.02627 -669.02627 92.39626 116.29742 70.345967 90.545389 -669.02627 0 Loop time of 0.0314691 on 1 procs for 15 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.023907392 -669.0262703 -669.0262703 Force two-norm initial, final = 0.548645 0.187493 Force max component initial, final = 0.355998 0.127018 Final line search alpha, max atom move = 2.40022e-07 3.0487e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027116 | 0.027116 | 0.027116 | 0.0 | 86.17 Neigh | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 2.17 Comm | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002767 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18233 -669.05232 -669.05232 -51.849213 22.038555 -42.151055 -135.43514 -669.05232 0 18241 -669.05293 -669.05293 153.42792 3.3643576 209.61623 247.30316 -669.05293 0 Loop time of 0.0341721 on 1 procs for 8 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.052320661 -669.052928208 -669.052928208 Force two-norm initial, final = 0.197573 0.356682 Force max component initial, final = 0.147898 0.270076 Final line search alpha, max atom move = 7.06227e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026141 | 0.026141 | 0.026141 | 0.0 | 76.50 Neigh | 0.0038953 | 0.0038953 | 0.0038953 | 0.0 | 11.40 Comm | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.00297 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18241 -669.0625 -669.0625 166.24583 164.90792 137.15267 196.67692 -669.0625 0 18243 -669.0625 -669.0625 -17.715453 -19.864465 -41.719455 8.437562 -669.0625 0 Loop time of 0.02038 on 1 procs for 2 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 = -669.062498723 -669.062504629 -669.062504629 Force two-norm initial, final = 0.321865 0.0723046 Force max component initial, final = 0.214757 0.0455569 Final line search alpha, max atom move = 2.32753e-06 1.06035e-07 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015901 | 0.015901 | 0.015901 | 0.0 | 78.02 Neigh | 0.002028 | 0.002028 | 0.002028 | 0.0 | 9.95 Comm | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001762 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18243 -669.04938 -669.04938 142.28804 345.52958 -71.697953 153.03251 -669.04938 0 18244 -669.04938 -669.04938 142.28804 345.52958 -71.697953 153.03251 -669.04938 0 Loop time of 0.019733 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 = -669.049383723 -669.049383723 -669.049383723 Force two-norm initial, final = 0.423419 0.423419 Force max component initial, final = 0.377319 0.377319 Final line search alpha, max atom move = 5.05501e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017303 | 0.017303 | 0.017303 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.15 Other | | 0.001826 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18244 -669.01077 -669.01077 402.09819 799.651 -64.125823 470.7694 -669.01077 0 18250 -669.01108 -669.01108 16.989728 209.96562 -307.13047 148.13403 -669.01108 0 Loop time of 0.024729 on 1 procs for 6 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 = -669.010774624 -669.011077614 -669.011077614 Force two-norm initial, final = 1.02975 0.462544 Force max component initial, final = 0.87322 0.335454 Final line search alpha, max atom move = 2.93727e-08 9.8532e-09 Iterations, force evaluations = 6 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021786 | 0.021786 | 0.021786 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002251 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18250 -668.94761 -668.94761 321.50776 632.15377 -271.87962 604.24912 -668.94761 0 18251 -668.94761 -668.94761 321.50776 632.15377 -271.87962 604.24912 -668.94761 0 Loop time of 0.0164859 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 = -668.947607475 -668.947607475 -668.947607475 Force two-norm initial, final = 1.05578 1.05578 Force max component initial, final = 0.690408 0.690408 Final line search alpha, max atom move = 6.9066e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014006 | 0.014006 | 0.014006 | 0.0 | 84.96 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 4.25 Comm | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001266 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18251 -668.8609 -668.8609 618.95497 924.95763 -229.62374 1161.531 -668.8609 0 18281 -668.87507 -668.87507 192.19397 297.14284 73.88861 205.55046 -668.87507 0 Loop time of 0.053303 on 1 procs for 30 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.860896935 -668.875073357 -668.875073357 Force two-norm initial, final = 1.73846 0.405211 Force max component initial, final = 1.26857 0.324543 Final line search alpha, max atom move = 5.87703e-08 1.90735e-08 Iterations, force evaluations = 30 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037758 | 0.037758 | 0.037758 | 0.0 | 70.84 Neigh | 0.0099075 | 0.0099075 | 0.0099075 | 0.0 | 18.59 Comm | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.003711 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18281 -668.78008 -668.78008 441.36215 407.05806 123.76086 793.26754 -668.78008 0 18291 -668.78278 -668.78278 87.66089 106.51808 -16.505833 172.97042 -668.78278 0 Loop time of 0.035459 on 1 procs for 10 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.780079588 -668.782776641 -668.782776641 Force two-norm initial, final = 1.01464 0.254996 Force max component initial, final = 0.866595 0.188953 Final line search alpha, max atom move = 1.00943e-07 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023866 | 0.023866 | 0.023866 | 0.0 | 67.31 Neigh | 0.0078363 | 0.0078363 | 0.0078363 | 0.0 | 22.10 Comm | 0.001303 | 0.001303 | 0.001303 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002423 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18291 -668.67664 -668.67664 278.7744 23.297444 34.843652 778.1821 -668.67664 0 18292 -668.67664 -668.67664 278.7744 23.297444 34.843652 778.1821 -668.67664 0 Loop time of 0.0167739 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 = -668.676636623 -668.676636623 -668.676636623 Force two-norm initial, final = 0.880926 0.880926 Force max component initial, final = 0.85027 0.85027 Final line search alpha, max atom move = 1.12161e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013936 | 0.013936 | 0.013936 | 0.0 | 83.08 Neigh | 0.001039 | 0.001039 | 0.001039 | 0.0 | 6.19 Comm | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001272 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18292 -668.55596 -668.55596 426.36355 -220.79059 85.133316 1414.7479 -668.55596 0 18300 -668.56611 -668.56611 44.478644 61.253488 101.18307 -29.000624 -668.56611 0 18313 -668.56976 -668.56976 74.043548 8.817156 91.782926 121.53056 -668.56976 0 Loop time of 0.0490582 on 1 procs for 21 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.555960455 -668.569763105 -668.569763105 Force two-norm initial, final = 1.64114 0.213323 Force max component initial, final = 1.5458 0.132735 Final line search alpha, max atom move = 1.63852e-07 2.17489e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034733 | 0.034733 | 0.034733 | 0.0 | 70.80 Neigh | 0.0086129 | 0.0086129 | 0.0086129 | 0.0 | 17.56 Comm | 0.001735 | 0.001735 | 0.001735 | 0.0 | 3.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003918 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18313 -668.45167 -668.45167 213.03506 -276.13143 157.25716 757.97946 -668.45167 0 18330 -668.45653 -668.45653 375.93557 177.64982 357.50284 592.65405 -668.45653 0 Loop time of 0.042486 on 1 procs for 17 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 = -668.451671062 -668.456526701 -668.456526701 Force two-norm initial, final = 0.931633 0.79127 Force max component initial, final = 0.828425 0.647597 Final line search alpha, max atom move = 9.73739e-09 6.30591e-09 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027947 | 0.027947 | 0.027947 | 0.0 | 65.78 Neigh | 0.010058 | 0.010058 | 0.010058 | 0.0 | 23.67 Comm | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.10 Other | | 0.002852 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18330 -668.33942 -668.33942 587.50272 10.254494 445.5612 1306.6925 -668.33942 0 18392 -668.35272 -668.35272 228.4434 380.5539 365.54754 -60.771251 -668.35272 0 Loop time of 0.0986669 on 1 procs for 62 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 = -668.339416245 -668.352719656 -668.352719656 Force two-norm initial, final = 1.55895 0.584745 Force max component initial, final = 1.42815 0.416247 Final line search alpha, max atom move = 2.47434e-08 1.02994e-08 Iterations, force evaluations = 62 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061932 | 0.061932 | 0.061932 | 0.0 | 62.77 Neigh | 0.026358 | 0.026358 | 0.026358 | 0.0 | 26.71 Comm | 0.0038698 | 0.0038698 | 0.0038698 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.07 Other | | 0.006438 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 69 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18392 -668.37752 -668.37752 83.691541 371.56896 252.03694 -372.53128 -668.37752 0 18396 -668.37776 -668.37776 66.202018 58.487563 57.75402 82.364471 -668.37776 0 Loop time of 0.0206389 on 1 procs for 4 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.377518949 -668.377757324 -668.377757324 Force two-norm initial, final = 0.646433 0.164053 Force max component initial, final = 0.407297 0.0900792 Final line search alpha, max atom move = 2.54641e-07 2.29379e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016307 | 0.016307 | 0.016307 | 0.0 | 79.01 Neigh | 0.002104 | 0.002104 | 0.002104 | 0.0 | 10.19 Comm | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001559 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18396 -668.28148 -668.28148 386.81731 155.68324 151.1459 853.62279 -668.28148 0 18397 -668.28148 -668.28148 386.81731 155.68324 151.1459 853.62279 -668.28148 0 Loop time of 0.017323 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 = -668.281482397 -668.281482397 -668.281482397 Force two-norm initial, final = 0.986039 0.986039 Force max component initial, final = 0.933281 0.933281 Final line search alpha, max atom move = 1.02185e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014515 | 0.014515 | 0.014515 | 0.0 | 83.79 Neigh | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 5.53 Comm | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001319 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18397 -668.19684 -668.19684 786.05314 414.32161 272.384 1671.4538 -668.19684 0 18400 -668.19737 -668.19737 490.48551 539.02959 550.73186 381.69507 -668.19737 0 18429 -668.20948 -668.20948 7.394993 -53.998206 11.501154 64.682031 -668.20948 0 Loop time of 0.0628381 on 1 procs for 32 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 = -668.196838052 -668.20947942 -668.20947942 Force two-norm initial, final = 1.9686 0.139662 Force max component initial, final = 1.82743 0.0707 Final line search alpha, max atom move = 5.23458e-07 3.70085e-08 Iterations, force evaluations = 32 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038525 | 0.038525 | 0.038525 | 0.0 | 61.31 Neigh | 0.018004 | 0.018004 | 0.018004 | 0.0 | 28.65 Comm | 0.0023699 | 0.0023699 | 0.0023699 | 0.0 | 3.77 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.08 Other | | 0.003875 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 44 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18429 -668.15232 -668.15232 403.8179 250.49265 141.58986 819.37119 -668.15232 0 18473 -668.16198 -668.16198 18.328707 -5.7422927 11.37992 49.348494 -668.16198 0 Loop time of 0.0817208 on 1 procs for 44 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.15232392 -668.161980643 -668.161980643 Force two-norm initial, final = 0.997069 0.0848485 Force max component initial, final = 0.896292 0.0539759 Final line search alpha, max atom move = 1.01053e-06 5.45442e-08 Iterations, force evaluations = 44 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050953 | 0.050953 | 0.050953 | 0.0 | 62.35 Neigh | 0.022213 | 0.022213 | 0.022213 | 0.0 | 27.18 Comm | 0.0030892 | 0.0030892 | 0.0030892 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.09 Other | | 0.005394 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 52 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18473 -668.12795 -668.12795 341.33826 244.30274 119.29953 660.4125 -668.12795 0 18477 -668.12799 -668.12799 198.30659 192.19596 171.93342 230.79039 -668.12799 0 Loop time of 0.0231309 on 1 procs for 4 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 = -668.127949627 -668.127987593 -668.127987593 Force two-norm initial, final = 0.800866 0.416851 Force max component initial, final = 0.722673 0.252509 Final line search alpha, max atom move = 3.90753e-08 9.86685e-09 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017589 | 0.017589 | 0.017589 | 0.0 | 76.04 Neigh | 0.0031378 | 0.0031378 | 0.0031378 | 0.0 | 13.57 Comm | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001616 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18477 -668.10626 -668.10626 427.25025 368.55004 245.79542 667.40529 -668.10626 0 18487 -668.11006 -668.11006 129.60948 134.81187 53.62493 200.39164 -668.11006 0 Loop time of 0.0312369 on 1 procs for 10 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 = -668.106261834 -668.11006425 -668.11006425 Force two-norm initial, final = 0.925588 0.315237 Force max component initial, final = 0.730368 0.219306 Final line search alpha, max atom move = 8.6972e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023589 | 0.023589 | 0.023589 | 0.0 | 75.52 Neigh | 0.0048308 | 0.0048308 | 0.0048308 | 0.0 | 15.47 Comm | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.001836 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18487 -668.10203 -668.10203 238.89042 228.66813 78.28799 409.71513 -668.10203 0 18489 -668.10203 -668.10203 179.42629 169.23327 25.004778 344.04082 -668.10203 0 Loop time of 0.0229781 on 1 procs for 2 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.102025339 -668.102032633 -668.102032633 Force two-norm initial, final = 0.541697 0.446331 Force max component initial, final = 0.448475 0.376592 Final line search alpha, max atom move = 5.06477e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018857 | 0.018857 | 0.018857 | 0.0 | 82.06 Neigh | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 5.90 Comm | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.002033 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18489 -668.10373 -668.10373 175.97181 185.70973 6.1265735 336.07913 -668.10373 0 18491 -668.10373 -668.10373 119.27004 128.19004 -41.826517 271.44659 -668.10373 0 Loop time of 0.022568 on 1 procs for 2 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 = -668.103726821 -668.103733205 -668.103733205 Force two-norm initial, final = 0.446502 0.364338 Force max component initial, final = 0.367881 0.297135 Final line search alpha, max atom move = 6.41913e-08 1.90735e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018503 | 0.018503 | 0.018503 | 0.0 | 81.99 Neigh | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 6.18 Comm | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.001945 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18491 -668.11497 -668.11497 2.8374727 66.501416 -103.31745 45.328456 -668.11497 0 18492 -668.11497 -668.11497 2.8374727 66.501416 -103.31745 45.328456 -668.11497 0 Loop time of 0.017134 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 = -668.114966776 -668.114966776 -668.114966776 Force two-norm initial, final = 0.222062 0.222062 Force max component initial, final = 0.113096 0.113096 Final line search alpha, max atom move = 1.68648e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015348 | 0.015348 | 0.015348 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.13 Other | | 0.001334 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18492 -668.13566 -668.13566 -224.26445 -77.59833 -205.4649 -389.73011 -668.13566 0 18500 -668.13794 -668.13794 62.000664 68.776642 85.520667 31.704683 -668.13794 0 18517 -668.13867 -668.13867 83.955672 94.515463 96.964434 60.387118 -668.13867 0 Loop time of 0.0555239 on 1 procs for 25 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.13565887 -668.138671756 -668.138671756 Force two-norm initial, final = 0.552189 0.17264 Force max component initial, final = 0.426618 0.106132 Final line search alpha, max atom move = 2.122e-07 2.25211e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034515 | 0.034515 | 0.034515 | 0.0 | 62.16 Neigh | 0.015208 | 0.015208 | 0.015208 | 0.0 | 27.39 Comm | 0.0022135 | 0.0022135 | 0.0022135 | 0.0 | 3.99 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.003519 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18517 -668.17177 -668.17177 -244.07905 -130.56134 -38.279282 -563.39652 -668.17177 0 18529 -668.17341 -668.17341 73.105307 217.81454 47.852737 -46.351356 -668.17341 0 Loop time of 0.0417261 on 1 procs for 12 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 = -668.171767397 -668.173405881 -668.173405881 Force two-norm initial, final = 0.657409 0.260203 Force max component initial, final = 0.61662 0.238365 Final line search alpha, max atom move = 1.63836e-07 3.90527e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029285 | 0.029285 | 0.029285 | 0.0 | 70.18 Neigh | 0.0078354 | 0.0078354 | 0.0078354 | 0.0 | 18.78 Comm | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003118 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18529 -668.22179 -668.22179 -328.96537 -66.162886 -104.56592 -816.1673 -668.22179 0 18540 -668.22504 -668.22504 285.73678 310.63052 215.4936 331.08623 -668.22504 0 Loop time of 0.0382159 on 1 procs for 11 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 = -668.221792878 -668.225040158 -668.225040158 Force two-norm initial, final = 0.930723 0.560648 Force max component initial, final = 0.893093 0.362351 Final line search alpha, max atom move = 2.63191e-08 9.53674e-09 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029271 | 0.029271 | 0.029271 | 0.0 | 76.59 Neigh | 0.005316 | 0.005316 | 0.005316 | 0.0 | 13.91 Comm | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.002419 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18540 -668.29126 -668.29126 -138.86626 44.010854 66.72604 -527.33567 -668.29126 0 18559 -668.29961 -668.29961 242.40708 236.72772 295.3637 195.1298 -668.29961 0 Loop time of 0.0538809 on 1 procs for 19 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 = -668.291262194 -668.299610531 -668.299610531 Force two-norm initial, final = 0.653835 0.487724 Force max component initial, final = 0.576849 0.322974 Final line search alpha, max atom move = 2.69401e-08 8.70095e-09 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031676 | 0.031676 | 0.031676 | 0.0 | 58.79 Neigh | 0.01196 | 0.01196 | 0.01196 | 0.0 | 22.20 Comm | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.008334 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 28 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18559 -668.38649 -668.38649 -124.65969 132.24606 174.52524 -680.75037 -668.38649 0 18572 -668.39311 -668.39311 578.85259 552.18342 590.25747 594.11687 -668.39311 0 Loop time of 0.0394919 on 1 procs for 13 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.386492768 -668.393107811 -668.393107811 Force two-norm initial, final = 0.866174 1.10043 Force max component initial, final = 0.744401 0.649761 Final line search alpha, max atom move = 7.36689e-09 4.78672e-09 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028746 | 0.028746 | 0.028746 | 0.0 | 72.79 Neigh | 0.0064209 | 0.0064209 | 0.0064209 | 0.0 | 16.26 Comm | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.00297 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 13 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18572 -668.49101 -668.49101 304.1049 658.29828 502.51058 -248.49417 -668.49101 0 18576 -668.49157 -668.49157 220.36197 188.50926 195.01747 277.55917 -668.49157 0 Loop time of 0.0227759 on 1 procs for 4 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 = -668.491005702 -668.491568513 -668.491568513 Force two-norm initial, final = 0.997124 0.528079 Force max component initial, final = 0.719578 0.303524 Final line search alpha, max atom move = 3.23924e-08 9.83187e-09 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018866 | 0.018866 | 0.018866 | 0.0 | 82.83 Neigh | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 6.27 Comm | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001814 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18576 -668.58492 -668.58492 2.2595569 375.99598 129.54167 -498.75898 -668.58492 0 18600 -668.60754 -668.60754 20.030157 -192.68463 -103.13358 355.90867 -668.60754 0 18605 -668.60888 -668.60888 -133.50912 -185.61999 -102.02932 -112.87804 -668.60888 0 Loop time of 0.063921 on 1 procs for 29 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 = -668.584917446 -668.60887552 -668.60887552 Force two-norm initial, final = 0.885995 0.347146 Force max component initial, final = 0.545198 0.202775 Final line search alpha, max atom move = 6.65729e-08 1.34993e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04653 | 0.04653 | 0.04653 | 0.0 | 72.79 Neigh | 0.011073 | 0.011073 | 0.011073 | 0.0 | 17.32 Comm | 0.0021102 | 0.0021102 | 0.0021102 | 0.0 | 3.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.07 Other | | 0.004137 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18605 -668.70739 -668.70739 -380.20972 -40.495558 -142.20891 -957.92468 -668.70739 0 18616 -668.71366 -668.71366 87.275678 -33.059375 214.62828 80.25813 -668.71366 0 Loop time of 0.0321901 on 1 procs for 11 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.707394369 -668.713661111 -668.713661111 Force two-norm initial, final = 1.13856 0.285976 Force max component initial, final = 1.04688 0.234513 Final line search alpha, max atom move = 7.41221e-08 1.73826e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021985 | 0.021985 | 0.021985 | 0.0 | 68.30 Neigh | 0.0068223 | 0.0068223 | 0.0068223 | 0.0 | 21.19 Comm | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002204 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18616 -668.80307 -668.80307 -227.80441 -68.601313 172.75797 -787.5699 -668.80307 0 18625 -668.81025 -668.81025 347.29295 191.37628 431.93078 418.57179 -668.81025 0 Loop time of 0.0266681 on 1 procs for 9 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 = -668.803072415 -668.810249792 -668.810249792 Force two-norm initial, final = 0.949046 0.712648 Force max component initial, final = 0.860497 0.47174 Final line search alpha, max atom move = 1.38383e-08 6.52806e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021069 | 0.021069 | 0.021069 | 0.0 | 79.00 Neigh | 0.002898 | 0.002898 | 0.002898 | 0.0 | 10.87 Comm | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.001884 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18625 -668.89038 -668.89038 -33.823056 -38.563176 397.2223 -460.12829 -668.89038 0 18656 -668.90981 -668.90981 481.81256 447.39021 424.92886 573.11862 -668.90981 0 Loop time of 0.0572381 on 1 procs for 31 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 = -668.890383935 -668.909813879 -668.909813879 Force two-norm initial, final = 0.737433 0.929791 Force max component initial, final = 0.502582 0.626182 Final line search alpha, max atom move = 1.03193e-08 6.46173e-09 Iterations, force evaluations = 31 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044919 | 0.044919 | 0.044919 | 0.0 | 78.48 Neigh | 0.0065489 | 0.0065489 | 0.0065489 | 0.0 | 11.44 Comm | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.10 Other | | 0.004077 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18656 -668.98202 -668.98202 53.743224 62.741397 407.55177 -309.0635 -668.98202 0 18679 -668.99125 -668.99125 540.59689 380.09453 655.72705 585.96908 -668.99125 0 Loop time of 0.0435081 on 1 procs for 23 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 = -668.982018793 -668.991251034 -668.991251034 Force two-norm initial, final = 0.647362 1.05256 Force max component initial, final = 0.444989 0.715716 Final line search alpha, max atom move = 1.00104e-08 7.1646e-09 Iterations, force evaluations = 23 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032484 | 0.032484 | 0.032484 | 0.0 | 74.66 Neigh | 0.0065694 | 0.0065694 | 0.0065694 | 0.0 | 15.10 Comm | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.10 Other | | 0.00303 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18679 -669.04765 -669.04765 149.85954 -68.488974 683.75734 -165.68976 -669.04765 0 18700 -669.05281 -669.05281 -787.68326 -573.52013 -663.49095 -1126.0387 -669.05281 0 18709 -669.05384 -669.05384 114.18183 98.194991 122.42946 121.92103 -669.05384 0 Loop time of 0.127383 on 1 procs for 30 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.04764689 -669.053841698 -669.053841698 Force two-norm initial, final = 0.799107 0.2433 Force max component initial, final = 0.746361 0.133582 Final line search alpha, max atom move = 1.42784e-07 1.90735e-08 Iterations, force evaluations = 30 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090557 | 0.090557 | 0.090557 | 0.0 | 71.09 Neigh | 0.029878 | 0.029878 | 0.029878 | 0.0 | 23.46 Comm | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 1.90 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.05 Other | | 0.004454 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18709 -669.08626 -669.08626 -173.09815 -328.02714 201.94718 -393.21451 -669.08626 0 18712 -669.08637 -669.08637 105.43439 54.827833 202.18085 59.294475 -669.08637 0 Loop time of 0.0621989 on 1 procs for 3 steps with 116 atoms 25.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.086263612 -669.086366627 -669.086366627 Force two-norm initial, final = 0.631449 0.306651 Force max component initial, final = 0.429197 0.220623 Final line search alpha, max atom move = 8.6453e-08 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058786 | 0.058786 | 0.058786 | 0.0 | 94.51 Neigh | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 1.67 Comm | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.001738 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18712 -669.09083 -669.09083 -37.108475 -266.09774 316.90627 -162.13396 -669.09083 0 18716 -669.09095 -669.09095 43.199464 58.464609 4.1907683 66.943015 -669.09095 0 Loop time of 0.059762 on 1 procs for 4 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.090826531 -669.09094701 -669.09094701 Force two-norm initial, final = 0.534757 0.243597 Force max component initial, final = 0.345871 0.0730674 Final line search alpha, max atom move = 1.3052e-07 9.53674e-09 Iterations, force evaluations = 4 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040781 | 0.040781 | 0.040781 | 0.0 | 68.24 Neigh | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 2.63 Comm | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.05 Other | | 0.01658 | | | 27.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18716 -669.0708 -669.0708 71.015203 -84.536641 142.79491 154.78734 -669.0708 0 18717 -669.0708 -669.0708 71.015203 -84.536641 142.79491 154.78734 -669.0708 0 Loop time of 0.0521421 on 1 procs for 1 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.070797673 -669.070797673 -669.070797673 Force two-norm initial, final = 0.308842 0.308842 Force max component initial, final = 0.16893 0.16893 Final line search alpha, max atom move = 1.12908e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048678 | 0.048678 | 0.048678 | 0.0 | 93.36 Neigh | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 2.00 Comm | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.001783 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18717 -669.03186 -669.03186 266.55461 -26.883132 298.10985 528.43712 -669.03186 0 18718 -669.03186 -669.03186 266.55461 -26.883132 298.10985 528.43712 -669.03186 0 Loop time of 0.0425961 on 1 procs for 1 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.031857332 -669.031857332 -669.031857332 Force two-norm initial, final = 0.672672 0.672672 Force max component initial, final = 0.576718 0.576718 Final line search alpha, max atom move = 1.65362e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038796 | 0.038796 | 0.038796 | 0.0 | 91.08 Neigh | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 2.49 Comm | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.07 Other | | 0.002055 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18718 -668.98156 -668.98156 583.49498 164.8134 469.66207 1116.0095 -668.98156 0 18722 -668.98183 -668.98183 77.287881 94.082907 94.354247 43.42649 -668.98183 0 Loop time of 0.0404282 on 1 procs for 4 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.981560701 -668.981830896 -668.981830896 Force two-norm initial, final = 1.34459 0.228245 Force max component initial, final = 1.21797 0.102996 Final line search alpha, max atom move = 1.4433e-07 1.48654e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03323 | 0.03323 | 0.03323 | 0.0 | 82.19 Neigh | 0.0040917 | 0.0040917 | 0.0040917 | 0.0 | 10.12 Comm | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.002141 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18722 -668.92786 -668.92786 439.49521 295.93863 281.89557 740.65143 -668.92786 0 18723 -668.92786 -668.92786 439.49521 295.93863 281.89557 740.65143 -668.92786 0 Loop time of 0.0472941 on 1 procs for 1 steps with 116 atoms 33.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.927862424 -668.927862424 -668.927862424 Force two-norm initial, final = 0.978243 0.978243 Force max component initial, final = 0.808472 0.808472 Final line search alpha, max atom move = 1.1796e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031621 | 0.031621 | 0.031621 | 0.0 | 66.86 Neigh | 0.013658 | 0.013658 | 0.013658 | 0.0 | 28.88 Comm | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Other | | 0.001427 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18723 -668.87592 -668.87592 783.55322 408.06129 476.65656 1465.9418 -668.87592 0 18735 -668.88519 -668.88519 270.51371 238.3569 244.89159 328.29264 -668.88519 0 Loop time of 0.093653 on 1 procs for 12 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.875924219 -668.885186367 -668.885186367 Force two-norm initial, final = 1.80554 0.562104 Force max component initial, final = 1.60018 0.35827 Final line search alpha, max atom move = 2.4908e-08 8.9238e-09 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063331 | 0.063331 | 0.063331 | 0.0 | 67.62 Neigh | 0.025611 | 0.025611 | 0.025611 | 0.0 | 27.35 Comm | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.04 Other | | 0.003103 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 20 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18735 -668.8455 -668.8455 563.34457 270.68538 415.41617 1003.9322 -668.8455 0 18740 -668.84565 -668.84565 89.3256 93.944594 95.09722 78.934987 -668.84565 0 Loop time of 0.0663681 on 1 procs for 5 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.845497236 -668.845652394 -668.845652394 Force two-norm initial, final = 1.24351 0.28239 Force max component initial, final = 1.09616 0.103857 Final line search alpha, max atom move = 9.1826e-08 9.53674e-09 Iterations, force evaluations = 5 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059137 | 0.059137 | 0.059137 | 0.0 | 89.10 Neigh | 0.0038254 | 0.0038254 | 0.0038254 | 0.0 | 5.76 Comm | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.04 Other | | 0.002401 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18740 -668.81405 -668.81405 337.91 72.39572 239.35233 701.98195 -668.81405 0 18741 -668.81405 -668.81405 337.91 72.39572 239.35233 701.98195 -668.81405 0 Loop time of 0.031168 on 1 procs for 1 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.8140505 -668.8140505 -668.8140505 Force two-norm initial, final = 0.863901 0.863901 Force max component initial, final = 0.766609 0.766609 Final line search alpha, max atom move = 1.24402e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028398 | 0.028398 | 0.028398 | 0.0 | 91.11 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 2.20 Comm | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.001543 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18741 -668.79237 -668.79237 546.814 51.239428 337.72388 1251.4787 -668.79237 0 18745 -668.7927 -668.7927 132.64812 157.3102 155.11373 85.52042 -668.7927 0 Loop time of 0.0497751 on 1 procs for 4 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.792370871 -668.792697907 -668.792697907 Force two-norm initial, final = 1.46163 0.441598 Force max component initial, final = 1.36669 0.171873 Final line search alpha, max atom move = 5.54873e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036403 | 0.036403 | 0.036403 | 0.0 | 73.14 Neigh | 0.01105 | 0.01105 | 0.01105 | 0.0 | 22.20 Comm | 0.000669 | 0.000669 | 0.000669 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.04 Other | | 0.001631 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18745 -668.78275 -668.78275 300.13109 171.23627 194.44782 534.70918 -668.78275 0 18757 -668.79517 -668.79517 138.37849 112.52054 120.82515 181.78978 -668.79517 0 Loop time of 0.07091 on 1 procs for 12 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.782750277 -668.795173246 -668.795173246 Force two-norm initial, final = 0.769254 0.331064 Force max component initial, final = 0.58403 0.198549 Final line search alpha, max atom move = 8.96344e-08 1.77968e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05961 | 0.05961 | 0.05961 | 0.0 | 84.06 Neigh | 0.0070541 | 0.0070541 | 0.0070541 | 0.0 | 9.95 Comm | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.04 Other | | 0.002849 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18757 -668.79906 -668.79906 254.00971 171.59558 101.82401 488.60955 -668.79906 0 18759 -668.79907 -668.79907 130.9303 55.418089 -9.300558 346.67336 -668.79907 0 Loop time of 0.050776 on 1 procs for 2 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.799060894 -668.799065517 -668.799065517 Force two-norm initial, final = 0.612191 0.435346 Force max component initial, final = 0.533761 0.378715 Final line search alpha, max atom move = 5.03637e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046822 | 0.046822 | 0.046822 | 0.0 | 92.21 Neigh | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 2.81 Comm | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.04 Other | | 0.001839 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18759 -668.81357 -668.81357 190.30299 133.24699 -82.993571 520.65555 -668.81357 0 18760 -668.81357 -668.81357 190.30299 133.24699 -82.993571 520.65555 -668.81357 0 Loop time of 0.0452859 on 1 procs for 1 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.813568247 -668.813568247 -668.813568247 Force two-norm initial, final = 0.63226 0.63226 Force max component initial, final = 0.568794 0.568794 Final line search alpha, max atom move = 1.67666e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042188 | 0.042188 | 0.042188 | 0.0 | 93.16 Neigh | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 1.60 Comm | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.001725 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18760 -668.83751 -668.83751 183.70658 189.79981 -195.57531 556.89523 -668.83751 0 18761 -668.83751 -668.83751 183.70658 189.79981 -195.57531 556.89523 -668.83751 0 Loop time of 0.0440378 on 1 procs for 1 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.837506971 -668.837506971 -668.837506971 Force two-norm initial, final = 0.715739 0.715739 Force max component initial, final = 0.608384 0.608384 Final line search alpha, max atom move = 1.56755e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040759 | 0.040759 | 0.040759 | 0.0 | 92.55 Neigh | 0.001097 | 0.001097 | 0.001097 | 0.0 | 2.49 Comm | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.05 Other | | 0.00155 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18761 -668.86902 -668.86902 94.801279 163.63198 -326.02679 446.79865 -668.86902 0 18765 -668.86913 -668.86913 66.453532 70.165083 124.47637 4.7191395 -668.86913 0 Loop time of 0.0609159 on 1 procs for 4 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.86902097 -668.869125466 -668.869125466 Force two-norm initial, final = 0.684482 0.306406 Force max component initial, final = 0.488108 0.136033 Final line search alpha, max atom move = 7.01059e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055569 | 0.055569 | 0.055569 | 0.0 | 91.22 Neigh | 0.0021262 | 0.0021262 | 0.0021262 | 0.0 | 3.49 Comm | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.002296 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18765 -668.90568 -668.90568 -109.94139 -85.910272 -3.1780893 -240.73582 -668.90568 0 18782 -668.91173 -668.91173 96.086836 50.520685 63.352255 174.38757 -668.91173 0 Loop time of 0.0745401 on 1 procs for 17 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.905677835 -668.91173208 -668.91173208 Force two-norm initial, final = 0.436962 0.241128 Force max component initial, final = 0.262998 0.190528 Final line search alpha, max atom move = 1.39273e-07 2.65355e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05122 | 0.05122 | 0.05122 | 0.0 | 68.71 Neigh | 0.0097058 | 0.0097058 | 0.0097058 | 0.0 | 13.02 Comm | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.06 Other | | 0.0121 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18782 -668.95148 -668.95148 -140.48327 -203.85185 -53.838763 -163.75919 -668.95148 0 18790 -668.95309 -668.95309 14.717908 4.7444818 -38.771911 78.181153 -668.95309 0 Loop time of 0.0525422 on 1 procs for 8 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.951484306 -668.95308529 -668.95308529 Force two-norm initial, final = 0.362159 0.11602 Force max component initial, final = 0.222681 0.0854029 Final line search alpha, max atom move = 4.84801e-07 4.14035e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048352 | 0.048352 | 0.048352 | 0.0 | 92.03 Neigh | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 3.00 Comm | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Other | | 0.001868 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18790 -668.99163 -668.99163 -212.55573 -223.97327 -147.28241 -266.41152 -668.99163 0 18797 -668.99284 -668.99284 157.06061 205.93568 110.49593 154.75022 -668.99284 0 Loop time of 0.0393991 on 1 procs for 7 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.991631435 -668.992835656 -668.992835656 Force two-norm initial, final = 0.445747 0.312103 Force max component initial, final = 0.290997 0.22493 Final line search alpha, max atom move = 6.58487e-08 1.48114e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032186 | 0.032186 | 0.032186 | 0.0 | 81.69 Neigh | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 3.46 Comm | 0.0043395 | 0.0043395 | 0.0043395 | 0.0 | 11.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Other | | 0.001491 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18797 -669.02406 -669.02406 12.786592 136.81093 6.51262 -104.96377 -669.02406 0 18800 -669.02413 -669.02413 -56.886707 26.398969 60.487438 -257.54653 -669.02413 0 18804 -669.02456 -669.02456 405.76022 353.62199 138.03677 725.6219 -669.02456 0 Loop time of 0.0562289 on 1 procs for 7 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.0240611 -669.024557238 -669.024557238 Force two-norm initial, final = 0.211902 0.895792 Force max component initial, final = 0.149414 0.79261 Final line search alpha, max atom move = 1.20321e-08 9.53674e-09 Iterations, force evaluations = 7 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031018 | 0.031018 | 0.031018 | 0.0 | 55.16 Neigh | 0.021857 | 0.021857 | 0.021857 | 0.0 | 38.87 Comm | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 1.90 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.06 Other | | 0.002236 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18804 -669.04024 -669.04024 380.3685 485.87512 43.362136 611.86824 -669.04024 0 18806 -669.04024 -669.04024 231.85376 330.75456 -83.413472 448.22018 -669.04024 0 Loop time of 0.054199 on 1 procs for 2 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.040240577 -669.040242846 -669.040242846 Force two-norm initial, final = 0.857476 0.6192 Force max component initial, final = 0.668129 0.489446 Final line search alpha, max atom move = 1.94848e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044007 | 0.044007 | 0.044007 | 0.0 | 81.19 Neigh | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 2.44 Comm | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.04 Other | | 0.008133 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18806 -669.03428 -669.03428 326.1784 626.94782 -154.38348 505.97086 -669.03428 0 18815 -669.03455 -669.03455 94.472638 119.03536 -186.68782 351.07036 -669.03455 0 Loop time of 0.030549 on 1 procs for 9 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 = -669.034282184 -669.034548198 -669.034548198 Force two-norm initial, final = 0.897379 0.454861 Force max component initial, final = 0.684632 0.383408 Final line search alpha, max atom move = 5.25237e-08 2.0138e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023376 | 0.023376 | 0.023376 | 0.0 | 76.52 Neigh | 0.003531 | 0.003531 | 0.003531 | 0.0 | 11.56 Comm | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002591 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18815 -669.00356 -669.00356 283.88474 501.35071 -224.68053 574.98404 -669.00356 0 18824 -669.00415 -669.00415 23.535541 -67.025178 77.482942 60.148859 -669.00415 0 Loop time of 0.031693 on 1 procs for 9 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.003558156 -669.00414576 -669.00414576 Force two-norm initial, final = 0.876019 0.139538 Force max component initial, final = 0.627931 0.0846577 Final line search alpha, max atom move = 3.66378e-07 3.10167e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025384 | 0.025384 | 0.025384 | 0.0 | 80.09 Neigh | 0.0025201 | 0.0025201 | 0.0025201 | 0.0 | 7.95 Comm | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.002752 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18824 -668.95007 -668.95007 270.17235 305.38431 77.571473 427.56126 -668.95007 0 18831 -668.95089 -668.95089 783.17411 822.05795 393.43321 1134.0312 -668.95089 0 Loop time of 0.0269132 on 1 procs for 7 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 = -668.950066469 -668.950886233 -668.950886233 Force two-norm initial, final = 0.596132 1.59033 Force max component initial, final = 0.466987 1.23862 Final line search alpha, max atom move = 3.84974e-09 4.76837e-09 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019835 | 0.019835 | 0.019835 | 0.0 | 73.70 Neigh | 0.0042293 | 0.0042293 | 0.0042293 | 0.0 | 15.71 Comm | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.001915 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18831 -668.8756 -668.8756 1037.3987 1093.827 412.42341 1605.9458 -668.8756 0 18859 -668.87961 -668.87961 6.6455968 48.139453 70.983688 -99.18635 -668.87961 0 Loop time of 0.0636339 on 1 procs for 28 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.875604574 -668.879605111 -668.879605111 Force two-norm initial, final = 2.18399 0.153468 Force max component initial, final = 1.75372 0.108297 Final line search alpha, max atom move = 3.52245e-07 3.8147e-08 Iterations, force evaluations = 28 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041038 | 0.041038 | 0.041038 | 0.0 | 64.49 Neigh | 0.015805 | 0.015805 | 0.015805 | 0.0 | 24.84 Comm | 0.0024869 | 0.0024869 | 0.0024869 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.09 Other | | 0.004249 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 37 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18859 -668.79001 -668.79001 227.77859 154.55677 95.51556 433.26343 -668.79001 0 18860 -668.79001 -668.79001 227.77859 154.55677 95.51556 433.26343 -668.79001 0 Loop time of 0.016556 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 = -668.790011757 -668.790011757 -668.790011757 Force two-norm initial, final = 0.576045 0.576045 Force max component initial, final = 0.473341 0.473341 Final line search alpha, max atom move = 2.01477e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014113 | 0.014113 | 0.014113 | 0.0 | 85.24 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 4.25 Comm | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001249 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18860 -668.68301 -668.68301 396.74407 68.772632 110.79338 1010.6662 -668.68301 0 18877 -668.69369 -668.69369 10.391737 -2.5607132 23.577551 10.158375 -668.69369 0 Loop time of 0.0447822 on 1 procs for 17 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 = -668.683010167 -668.693688749 -668.693688749 Force two-norm initial, final = 1.22614 0.0970903 Force max component initial, final = 1.10416 0.0257658 Final line search alpha, max atom move = 7.40263e-07 1.90735e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029439 | 0.029439 | 0.029439 | 0.0 | 65.74 Neigh | 0.010281 | 0.010281 | 0.010281 | 0.0 | 22.96 Comm | 0.001678 | 0.001678 | 0.001678 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.003349 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 26 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18877 -668.58143 -668.58143 130.60874 -239.31261 43.096322 588.0425 -668.58143 0 18900 -668.58752 -668.58752 -33.771693 65.208937 -342.09656 175.57254 -668.58752 0 18903 -668.58758 -668.58758 -34.084762 -16.441208 -52.531636 -33.281441 -668.58758 0 Loop time of 0.0403469 on 1 procs for 26 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 = -668.581428515 -668.587584063 -668.587584063 Force two-norm initial, final = 0.764769 0.0945802 Force max component initial, final = 0.642587 0.0574095 Final line search alpha, max atom move = 1.17307e-06 6.73453e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029496 | 0.029496 | 0.029496 | 0.0 | 73.11 Neigh | 0.0064526 | 0.0064526 | 0.0064526 | 0.0 | 15.99 Comm | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 3.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.07 Other | | 0.002965 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18903 -668.47179 -668.47179 88.801771 -291.07279 -19.930477 577.40858 -668.47179 0 18917 -668.47607 -668.47607 354.64825 284.10144 279.83542 500.00789 -668.47607 0 Loop time of 0.0334902 on 1 procs for 14 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 = -668.471790729 -668.476066518 -668.476066518 Force two-norm initial, final = 0.76567 0.704808 Force max component initial, final = 0.631062 0.546345 Final line search alpha, max atom move = 2.11178e-08 1.15376e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023653 | 0.023653 | 0.023653 | 0.0 | 70.63 Neigh | 0.0063124 | 0.0063124 | 0.0063124 | 0.0 | 18.85 Comm | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.12 Other | | 0.002332 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18917 -668.36209 -668.36209 553.15299 136.43475 339.03936 1183.9849 -668.36209 0 18927 -668.36638 -668.36638 -109.02917 -136.86006 -109.25508 -80.972358 -668.36638 0 Loop time of 0.0355129 on 1 procs for 10 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 = -668.362087261 -668.36638024 -668.36638024 Force two-norm initial, final = 1.39465 0.270734 Force max component initial, final = 1.29398 0.149649 Final line search alpha, max atom move = 1.97525e-07 2.95595e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02528 | 0.02528 | 0.02528 | 0.0 | 71.18 Neigh | 0.006254 | 0.006254 | 0.006254 | 0.0 | 17.61 Comm | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002718 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18927 -668.39824 -668.39824 -244.99138 -138.19056 -167.44159 -429.34199 -668.39824 0 18949 -668.40092 -668.40092 35.720484 46.690015 18.858411 41.613028 -668.40092 0 Loop time of 0.037833 on 1 procs for 22 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 = -668.398237121 -668.400921104 -668.400921104 Force two-norm initial, final = 0.568356 0.0907731 Force max component initial, final = 0.469389 0.051038 Final line search alpha, max atom move = 8.61174e-07 4.39526e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027511 | 0.027511 | 0.027511 | 0.0 | 72.72 Neigh | 0.0064464 | 0.0064464 | 0.0064464 | 0.0 | 17.04 Comm | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002588 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18949 -668.3009 -668.3009 331.91662 135.84361 81.606612 778.29962 -668.3009 0 18958 -668.30448 -668.30448 235.13991 114.10661 121.80182 469.51131 -668.30448 0 Loop time of 0.0345929 on 1 procs for 9 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.300901057 -668.304478358 -668.304478358 Force two-norm initial, final = 0.918793 0.559399 Force max component initial, final = 0.850793 0.513222 Final line search alpha, max atom move = 2.82769e-08 1.45123e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024706 | 0.024706 | 0.024706 | 0.0 | 71.42 Neigh | 0.006254 | 0.006254 | 0.006254 | 0.0 | 18.08 Comm | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002448 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18958 -668.2215 -668.2215 606.60322 365.4948 217.98553 1236.3293 -668.2215 0 19000 -668.23272 -668.23272 -0.53892336 -27.807461 -20.025453 46.216145 -668.23272 0 Loop time of 0.068938 on 1 procs for 42 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 = -668.221497882 -668.232722724 -668.232722724 Force two-norm initial, final = 1.46041 0.112193 Force max component initial, final = 1.35165 0.0505169 Final line search alpha, max atom move = 5.58123e-07 2.81947e-08 Iterations, force evaluations = 42 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044205 | 0.044205 | 0.044205 | 0.0 | 64.12 Neigh | 0.018054 | 0.018054 | 0.018054 | 0.0 | 26.19 Comm | 0.0025661 | 0.0025661 | 0.0025661 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.06 Other | | 0.00407 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 46 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19000 -668.17314 -668.17314 368.87542 250.50415 91.30437 764.81775 -668.17314 0 19001 -668.17314 -668.17314 368.87542 250.50415 91.30437 764.81775 -668.17314 0 Loop time of 0.015923 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 = -668.173143211 -668.173143211 -668.173143211 Force two-norm initial, final = 0.93288 0.93288 Force max component initial, final = 0.836502 0.836502 Final line search alpha, max atom move = 1.14007e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013514 | 0.013514 | 0.013514 | 0.0 | 84.87 Neigh | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 4.67 Comm | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001169 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19001 -668.12824 -668.12824 674.91049 469.03113 192.32795 1363.3724 -668.12824 0 19011 -668.13699 -668.13699 -164.15929 -140.16572 -152.4198 -199.89236 -668.13699 0 Loop time of 0.0378661 on 1 procs for 10 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 = -668.12823912 -668.13699299 -668.13699299 Force two-norm initial, final = 1.6608 0.406734 Force max component initial, final = 1.49116 0.218597 Final line search alpha, max atom move = 6.02265e-08 1.31653e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026913 | 0.026913 | 0.026913 | 0.0 | 71.07 Neigh | 0.0067325 | 0.0067325 | 0.0067325 | 0.0 | 17.78 Comm | 0.001375 | 0.001375 | 0.001375 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002816 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19011 -668.11296 -668.11296 36.107901 -0.53221564 -89.157831 198.01375 -668.11296 0 19033 -668.12166 -668.12166 146.59951 155.58025 143.27351 140.94477 -668.12166 0 Loop time of 0.04373 on 1 procs for 22 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 = -668.112959159 -668.121660265 -668.121660265 Force two-norm initial, final = 0.343659 0.315158 Force max component initial, final = 0.216679 0.170268 Final line search alpha, max atom move = 7.828e-08 1.33286e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028452 | 0.028452 | 0.028452 | 0.0 | 65.06 Neigh | 0.0097287 | 0.0097287 | 0.0097287 | 0.0 | 22.25 Comm | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 4.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.003575 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19033 -668.11193 -668.11193 244.15325 228.98221 165.02333 338.45421 -668.11193 0 19034 -668.11193 -668.11193 244.15325 228.98221 165.02333 338.45421 -668.11193 0 Loop time of 0.019335 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.111925136 -668.111925136 -668.111925136 Force two-norm initial, final = 0.515161 0.515161 Force max component initial, final = 0.370385 0.370385 Final line search alpha, max atom move = 2.57482e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016076 | 0.016076 | 0.016076 | 0.0 | 83.14 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 5.51 Comm | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001601 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19034 -668.11485 -668.11485 242.42478 247.32248 145.38867 334.56319 -668.11485 0 19035 -668.11485 -668.11485 242.42478 247.32248 145.38867 334.56319 -668.11485 0 Loop time of 0.0179429 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 = -668.114845248 -668.114845248 -668.114845248 Force two-norm initial, final = 0.513428 0.513428 Force max component initial, final = 0.366127 0.366127 Final line search alpha, max atom move = 2.60476e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014829 | 0.014829 | 0.014829 | 0.0 | 82.64 Neigh | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 5.83 Comm | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001531 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19035 -668.1302 -668.1302 137.72225 205.3789 84.765783 123.02207 -668.1302 0 19036 -668.1302 -668.1302 137.72225 205.3789 84.765783 123.02207 -668.1302 0 Loop time of 0.0160031 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 = -668.130196472 -668.130196472 -668.130196472 Force two-norm initial, final = 0.310556 0.310556 Force max component initial, final = 0.224755 0.224755 Final line search alpha, max atom move = 8.48634e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014227 | 0.014227 | 0.014227 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001354 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15690 ave 15690 max 15690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15690 Ave neighs/atom = 135.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19036 -668.15723 -668.15723 -72.736666 87.142984 -12.892695 -292.46029 -668.15723 0 19058 -668.16032 -668.16032 39.441003 21.585492 72.088765 24.648752 -668.16032 0 Loop time of 0.0502789 on 1 procs for 22 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 = -668.157229203 -668.160323923 -668.160323923 Force two-norm initial, final = 0.366291 0.111734 Force max component initial, final = 0.320052 0.0788852 Final line search alpha, max atom move = 4.94849e-07 3.90362e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034607 | 0.034607 | 0.034607 | 0.0 | 68.83 Neigh | 0.010453 | 0.010453 | 0.010453 | 0.0 | 20.79 Comm | 0.001781 | 0.001781 | 0.001781 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003396 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19058 -668.19947 -668.19947 -268.57046 -180.12452 -52.207969 -573.37888 -668.19947 0 19079 -668.20198 -668.20198 258.45354 298.41903 293.98979 182.95179 -668.20198 0 Loop time of 0.0569279 on 1 procs for 21 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 = -668.199471249 -668.201977041 -668.201977041 Force two-norm initial, final = 0.688239 0.507905 Force max component initial, final = 0.627431 0.326473 Final line search alpha, max atom move = 3.67354e-08 1.19931e-08 Iterations, force evaluations = 21 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036089 | 0.036089 | 0.036089 | 0.0 | 63.39 Neigh | 0.014776 | 0.014776 | 0.014776 | 0.0 | 25.96 Comm | 0.0021975 | 0.0021975 | 0.0021975 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.07 Other | | 0.003825 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 32 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19079 -668.25709 -668.25709 -125.8214 31.742039 157.63537 -566.8416 -668.25709 0 19090 -668.2592 -668.2592 52.683801 41.477491 39.111583 77.462328 -668.2592 0 Loop time of 0.030865 on 1 procs for 11 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 = -668.257087292 -668.25919794 -668.25919794 Force two-norm initial, final = 0.690267 0.151307 Force max component initial, final = 0.620099 0.0847598 Final line search alpha, max atom move = 4.5006e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022115 | 0.022115 | 0.022115 | 0.0 | 71.65 Neigh | 0.0056272 | 0.0056272 | 0.0056272 | 0.0 | 18.23 Comm | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002025 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19090 -668.32885 -668.32885 -344.42372 -205.86413 -81.231194 -746.17585 -668.32885 0 19100 -668.33507 -668.33507 -1264.2585 -922.867 -1426.6256 -1443.2828 -668.33507 0 19107 -668.33677 -668.33677 130.44807 87.946783 170.58378 132.81364 -668.33677 0 Loop time of 0.036567 on 1 procs for 17 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 = -668.32884612 -668.336773569 -668.336773569 Force two-norm initial, final = 0.921506 0.270934 Force max component initial, final = 0.816186 0.186517 Final line search alpha, max atom move = 1.02261e-07 1.90735e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025471 | 0.025471 | 0.025471 | 0.0 | 69.66 Neigh | 0.007437 | 0.007437 | 0.007437 | 0.0 | 20.34 Comm | 0.001369 | 0.001369 | 0.001369 | 0.0 | 3.74 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002244 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19107 -668.42452 -668.42452 -207.0454 -0.41552739 85.670877 -706.39155 -668.42452 0 19122 -668.43182 -668.43182 127.46781 66.117036 -29.240189 345.5266 -668.43182 0 Loop time of 0.041374 on 1 procs for 15 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 = -668.424516728 -668.431821504 -668.431821504 Force two-norm initial, final = 0.83715 0.401776 Force max component initial, final = 0.772407 0.377945 Final line search alpha, max atom move = 4.59954e-08 1.73837e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030256 | 0.030256 | 0.030256 | 0.0 | 73.13 Neigh | 0.0063903 | 0.0063903 | 0.0063903 | 0.0 | 15.45 Comm | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.003086 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19122 -668.53011 -668.53011 -117.26095 185.87636 -77.556021 -460.10319 -668.53011 0 19131 -668.53426 -668.53426 29.023235 50.110733 -49.192972 86.151944 -668.53426 0 Loop time of 0.0280111 on 1 procs for 9 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 = -668.530113874 -668.534263442 -668.534263442 Force two-norm initial, final = 0.626476 0.187776 Force max component initial, final = 0.50296 0.0941944 Final line search alpha, max atom move = 3.0768e-07 2.89817e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020472 | 0.020472 | 0.020472 | 0.0 | 73.08 Neigh | 0.0046713 | 0.0046713 | 0.0046713 | 0.0 | 16.68 Comm | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.12 Other | | 0.001917 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19131 -668.63136 -668.63136 -174.57664 245.37785 -78.49525 -690.61252 -668.63136 0 19140 -668.63768 -668.63768 175.64741 323.93082 -23.467628 226.47905 -668.63768 0 Loop time of 0.028862 on 1 procs for 9 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.631357749 -668.637675174 -668.637675174 Force two-norm initial, final = 0.860981 0.464992 Force max component initial, final = 0.754848 0.353924 Final line search alpha, max atom move = 5.56698e-08 1.97029e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023073 | 0.023073 | 0.023073 | 0.0 | 79.94 Neigh | 0.0028195 | 0.0028195 | 0.0028195 | 0.0 | 9.77 Comm | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002107 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19140 -668.72934 -668.72934 -54.631271 441.04867 -44.555327 -560.38716 -668.72934 0 19143 -668.72971 -668.72971 121.01686 102.08809 94.159823 166.80267 -668.72971 0 Loop time of 0.021085 on 1 procs for 3 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 = -668.729337503 -668.729713946 -668.729713946 Force two-norm initial, final = 0.836606 0.383889 Force max component initial, final = 0.612371 0.182335 Final line search alpha, max atom move = 5.23034e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017041 | 0.017041 | 0.017041 | 0.0 | 80.82 Neigh | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 6.55 Comm | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 5.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.00155 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19143 -668.80653 -668.80653 -162.81789 41.153801 66.24596 -595.85342 -668.80653 0 19195 -668.84075 -668.84075 33.823832 97.02634 6.7166992 -2.2715446 -668.84075 0 Loop time of 0.073432 on 1 procs for 52 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 = -668.806533227 -668.840748254 -668.840748254 Force two-norm initial, final = 0.824163 0.125381 Force max component initial, final = 0.651082 0.105957 Final line search alpha, max atom move = 6.27655e-07 6.65047e-08 Iterations, force evaluations = 52 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052083 | 0.052083 | 0.052083 | 0.0 | 70.93 Neigh | 0.013318 | 0.013318 | 0.013318 | 0.0 | 18.14 Comm | 0.0024638 | 0.0024638 | 0.0024638 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.005509 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19195 -668.91916 -668.91916 -337.83127 -140.02648 -7.9189338 -865.54838 -668.91916 0 19200 -668.92062 -668.92062 -353.19152 -716.81522 -1228.6418 885.88243 -668.92062 0 19205 -668.92227 -668.92227 163.2168 69.004732 106.7054 313.94027 -668.92227 0 Loop time of 0.035063 on 1 procs for 10 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 = -668.919155287 -668.922273946 -668.922273946 Force two-norm initial, final = 0.988802 0.38875 Force max component initial, final = 0.945413 0.34302 Final line search alpha, max atom move = 4.03222e-08 1.38313e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0254 | 0.0254 | 0.0254 | 0.0 | 72.44 Neigh | 0.0058448 | 0.0058448 | 0.0058448 | 0.0 | 16.67 Comm | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 3.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002631 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19205 -668.98433 -668.98433 -213.88049 -290.60047 114.22848 -465.26948 -668.98433 0 19213 -668.98894 -668.98894 -146.1387 -256.31585 43.745418 -225.84567 -668.98894 0 Loop time of 0.0282731 on 1 procs for 8 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.984326762 -668.988936347 -668.988936347 Force two-norm initial, final = 0.672691 0.406397 Force max component initial, final = 0.508083 0.279867 Final line search alpha, max atom move = 6.95653e-08 1.9469e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022961 | 0.022961 | 0.022961 | 0.0 | 81.21 Neigh | 0.0022674 | 0.0022674 | 0.0022674 | 0.0 | 8.02 Comm | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.002151 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19213 -669.03129 -669.03129 -465.45231 -647.9469 100.75073 -849.16075 -669.03129 0 19234 -669.0401 -669.0401 137.48691 -117.01129 356.33963 173.13239 -669.0401 0 Loop time of 0.112308 on 1 procs for 21 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.031291974 -669.040095773 -669.040095773 Force two-norm initial, final = 1.19738 0.476277 Force max component initial, final = 0.927223 0.388915 Final line search alpha, max atom move = 4.90428e-08 1.90735e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039093 | 0.039093 | 0.039093 | 0.0 | 34.81 Neigh | 0.031845 | 0.031845 | 0.031845 | 0.0 | 28.35 Comm | 0.021951 | 0.021951 | 0.021951 | 0.0 | 19.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Other | | 0.01937 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 25 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19234 -669.05934 -669.05934 -71.964721 -463.72066 469.75569 -221.9292 -669.05934 0 19236 -669.05961 -669.05961 328.81752 280.62783 379.88227 325.94247 -669.05961 0 Loop time of 0.0627701 on 1 procs for 2 steps with 116 atoms 31.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.059338596 -669.059608826 -669.059608826 Force two-norm initial, final = 0.78975 0.66161 Force max component initial, final = 0.512786 0.414489 Final line search alpha, max atom move = 2.5081e-08 1.03958e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060709 | 0.060709 | 0.060709 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.03 Other | | 0.001557 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19236 -669.05284 -669.05284 256.12627 35.68345 524.91586 207.77949 -669.05284 0 19238 -669.05284 -669.05284 65.226858 -130.74073 301.30638 25.114922 -669.05284 0 Loop time of 0.043015 on 1 procs for 2 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.052838694 -669.052840663 -669.052840663 Force two-norm initial, final = 0.65258 0.416784 Force max component initial, final = 0.572915 0.328866 Final line search alpha, max atom move = 5.79978e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033163 | 0.033163 | 0.033163 | 0.0 | 77.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.009355 | | | 21.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19238 -669.02384 -669.02384 133.78905 -232.01667 452.76939 180.61444 -669.02384 0 19239 -669.02384 -669.02384 133.78905 -232.01667 452.76939 180.61444 -669.02384 0 Loop time of 0.036751 on 1 procs for 1 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.02383945 -669.02383945 -669.02383945 Force two-norm initial, final = 0.608589 0.608589 Force max component initial, final = 0.494205 0.494205 Final line search alpha, max atom move = 1.92971e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034373 | 0.034373 | 0.034373 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Other | | 0.001813 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19239 -668.97842 -668.97842 333.88072 -179.51826 595.11163 586.04878 -668.97842 0 19241 -668.97844 -668.97844 124.64189 -336.53248 360.45267 350.00548 -668.97844 0 Loop time of 0.050982 on 1 procs for 2 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.97841567 -668.978441206 -668.978441206 Force two-norm initial, final = 0.939167 0.669498 Force max component initial, final = 0.649574 0.393452 Final line search alpha, max atom move = 2.42386e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046339 | 0.046339 | 0.046339 | 0.0 | 90.89 Neigh | 0.0019631 | 0.0019631 | 0.0019631 | 0.0 | 3.85 Comm | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.001851 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19241 -668.92373 -668.92373 418.04616 -178.43477 494.31997 938.25329 -668.92373 0 19244 -668.924 -668.924 294.46742 215.9836 327.89445 339.52421 -668.924 0 Loop time of 0.057415 on 1 procs for 3 steps with 116 atoms 34.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.923733748 -668.923999271 -668.923999271 Force two-norm initial, final = 1.19508 0.608395 Force max component initial, final = 1.0242 0.370519 Final line search alpha, max atom move = 3.11537e-08 1.1543e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053516 | 0.053516 | 0.053516 | 0.0 | 93.21 Neigh | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 2.60 Comm | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.06 Other | | 0.001729 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19244 -668.86741 -668.86741 618.89599 379.24354 460.42304 1017.0214 -668.86741 0 19262 -668.87436 -668.87436 85.706947 114.96961 122.30771 19.843523 -668.87436 0 Loop time of 0.105722 on 1 procs for 18 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.867405765 -668.874363818 -668.874363818 Force two-norm initial, final = 1.34325 0.201141 Force max component initial, final = 1.11023 0.133563 Final line search alpha, max atom move = 2.60556e-07 3.48006e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076581 | 0.076581 | 0.076581 | 0.0 | 72.44 Neigh | 0.024178 | 0.024178 | 0.024178 | 0.0 | 22.87 Comm | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.04 Other | | 0.003047 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 32 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19262 -668.82622 -668.82622 381.1613 213.24642 242.40709 687.83039 -668.82622 0 19263 -668.82622 -668.82622 381.1613 213.24642 242.40709 687.83039 -668.82622 0 Loop time of 0.035157 on 1 procs for 1 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.826216527 -668.826216527 -668.826216527 Force two-norm initial, final = 0.85364 0.85364 Force max component initial, final = 0.751064 0.751064 Final line search alpha, max atom move = 1.26976e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031485 | 0.031485 | 0.031485 | 0.0 | 89.56 Neigh | 0.001143 | 0.001143 | 0.001143 | 0.0 | 3.25 Comm | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.001873 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19263 -668.78484 -668.78484 636.79273 218.20925 363.67977 1328.4892 -668.78484 0 19273 -668.79007 -668.79007 131.45798 53.00228 75.314689 266.05696 -668.79007 0 Loop time of 0.0799999 on 1 procs for 10 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.784835361 -668.790065523 -668.790065523 Force two-norm initial, final = 1.55715 0.361196 Force max component initial, final = 1.45062 0.290458 Final line search alpha, max atom move = 6.5667e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055049 | 0.055049 | 0.055049 | 0.0 | 68.81 Neigh | 0.020404 | 0.020404 | 0.020404 | 0.0 | 25.50 Comm | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.05 Other | | 0.003077 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19273 -668.76163 -668.76163 341.19332 23.590328 172.34339 827.64624 -668.76163 0 19274 -668.76163 -668.76163 341.19332 23.590328 172.34339 827.64624 -668.76163 0 Loop time of 0.0596752 on 1 procs for 1 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.761629969 -668.761629969 -668.761629969 Force two-norm initial, final = 0.943203 0.943203 Force max component initial, final = 0.903977 0.903977 Final line search alpha, max atom move = 1.05498e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055772 | 0.055772 | 0.055772 | 0.0 | 93.46 Neigh | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 1.90 Comm | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.002044 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19274 -668.74318 -668.74318 521.81694 2.2634816 242.08392 1321.1034 -668.74318 0 19278 -668.74337 -668.74337 166.34517 121.48304 154.52106 223.03141 -668.74337 0 Loop time of 0.0606959 on 1 procs for 4 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.743178892 -668.743369164 -668.743369164 Force two-norm initial, final = 1.48483 0.397519 Force max component initial, final = 1.44294 0.243502 Final line search alpha, max atom move = 7.83299e-08 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052519 | 0.052519 | 0.052519 | 0.0 | 86.53 Neigh | 0.004245 | 0.004245 | 0.004245 | 0.0 | 6.99 Comm | 0.001117 | 0.001117 | 0.001117 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.06 Other | | 0.00278 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19278 -668.73628 -668.73628 316.74231 140.29226 183.84604 626.08861 -668.73628 0 19279 -668.73628 -668.73628 316.74231 140.29226 183.84604 626.08861 -668.73628 0 Loop time of 0.0415831 on 1 procs for 1 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.736282728 -668.736282728 -668.736282728 Force two-norm initial, final = 0.777908 0.777908 Force max component initial, final = 0.683924 0.683924 Final line search alpha, max atom move = 1.39441e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038121 | 0.038121 | 0.038121 | 0.0 | 91.68 Neigh | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 1.66 Comm | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.002077 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19279 -668.74074 -668.74074 431.9534 205.70566 169.52362 920.63091 -668.74074 0 19280 -668.74074 -668.74074 431.9534 205.70566 169.52362 920.63091 -668.74074 0 Loop time of 0.047991 on 1 procs for 1 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.740737209 -668.740737209 -668.740737209 Force two-norm initial, final = 1.08971 1.08971 Force max component initial, final = 1.00568 1.00568 Final line search alpha, max atom move = 9.48292e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044514 | 0.044514 | 0.044514 | 0.0 | 92.76 Neigh | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 2.26 Comm | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.001766 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19280 -668.75655 -668.75655 501.9075 297.84493 117.66676 1090.2108 -668.75655 0 19281 -668.75655 -668.75655 501.9075 297.84493 117.66676 1090.2108 -668.75655 0 Loop time of 0.0404661 on 1 procs for 1 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.756546426 -668.756546426 -668.756546426 Force two-norm initial, final = 1.28178 1.28178 Force max component initial, final = 1.19092 1.19092 Final line search alpha, max atom move = 4.00394e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036686 | 0.036686 | 0.036686 | 0.0 | 90.66 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 1.76 Comm | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Other | | 0.00228 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19281 -668.78273 -668.78273 511.84967 371.64868 41.737449 1122.1629 -668.78273 0 19282 -668.78273 -668.78273 511.84967 371.64868 41.737449 1122.1629 -668.78273 0 Loop time of 0.033396 on 1 procs for 1 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.782729634 -668.782729634 -668.782729634 Force two-norm initial, final = 1.33346 1.33346 Force max component initial, final = 1.22582 1.22582 Final line search alpha, max atom move = 3.88993e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02985 | 0.02985 | 0.02985 | 0.0 | 89.38 Neigh | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 3.19 Comm | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.001816 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19282 -668.81769 -668.81769 444.52605 367.1331 -40.837768 1007.2828 -668.81769 0 19283 -668.81769 -668.81769 444.52605 367.1331 -40.837768 1007.2828 -668.81769 0 Loop time of 0.0532041 on 1 procs for 1 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.817692137 -668.817692137 -668.817692137 Force two-norm initial, final = 1.2217 1.2217 Force max component initial, final = 1.10033 1.10033 Final line search alpha, max atom move = 4.33357e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050017 | 0.050017 | 0.050017 | 0.0 | 94.01 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 1.34 Comm | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.001812 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19283 -668.85905 -668.85905 294.77827 244.85397 -116.50566 755.98652 -668.85905 0 19284 -668.85905 -668.85905 294.77827 244.85397 -116.50566 755.98652 -668.85905 0 Loop time of 0.0556581 on 1 procs for 1 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.8590534 -668.8590534 -668.8590534 Force two-norm initial, final = 0.959213 0.959213 Force max component initial, final = 0.825822 0.825822 Final line search alpha, max atom move = 1.15482e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052058 | 0.052058 | 0.052058 | 0.0 | 93.53 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 1.26 Comm | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.04 Other | | 0.002163 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19284 -668.90328 -668.90328 87.267692 36.649848 -187.31587 412.4691 -668.90328 0 19285 -668.90328 -668.90328 87.267692 36.649848 -187.31587 412.4691 -668.90328 0 Loop time of 0.0372229 on 1 procs for 1 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.903283332 -668.903283332 -668.903283332 Force two-norm initial, final = 0.681691 0.681691 Force max component initial, final = 0.450572 0.450572 Final line search alpha, max atom move = 2.11659e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033998 | 0.033998 | 0.033998 | 0.0 | 91.34 Neigh | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 1.78 Comm | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.001906 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19285 -668.94551 -668.94551 -120.52567 -150.24277 -265.96979 54.635549 -668.94551 0 19294 -668.95564 -668.95564 25.135346 7.3397498 -31.796738 99.863026 -668.95564 0 Loop time of 0.0730941 on 1 procs for 9 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.945506551 -668.955637305 -668.955637305 Force two-norm initial, final = 0.657699 0.188817 Force max component initial, final = 0.290539 0.109072 Final line search alpha, max atom move = 2.60465e-07 2.84094e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051395 | 0.051395 | 0.051395 | 0.0 | 70.31 Neigh | 0.017587 | 0.017587 | 0.017587 | 0.0 | 24.06 Comm | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.05 Other | | 0.002866 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19294 -668.99332 -668.99332 -126.50088 -34.393667 -139.01195 -206.09702 -668.99332 0 19300 -668.99416 -668.99416 156.43201 138.00077 212.17249 119.12275 -668.99416 0 19301 -668.99416 -668.99416 156.43201 138.00077 212.17249 119.12275 -668.99416 0 Loop time of 0.0490019 on 1 procs for 7 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.993320503 -668.99416272 -668.99416272 Force two-norm initial, final = 0.305461 0.312287 Force max component initial, final = 0.225112 0.231744 Final line search alpha, max atom move = 7.28467e-08 1.68818e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043199 | 0.043199 | 0.043199 | 0.0 | 88.16 Neigh | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 3.94 Comm | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 1.93 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.002871 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19301 -669.01666 -669.01666 89.717335 242.42621 94.348501 -67.622706 -669.01666 0 19302 -669.01666 -669.01666 89.717335 242.42621 94.348501 -67.622706 -669.01666 0 Loop time of 0.033695 on 1 procs for 1 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.016655888 -669.016655888 -669.016655888 Force two-norm initial, final = 0.307119 0.307119 Force max component initial, final = 0.264764 0.264764 Final line search alpha, max atom move = 7.20395e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031363 | 0.031363 | 0.031363 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.001781 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19302 -669.01828 -669.01828 119.21609 470.94918 -11.138598 -102.16231 -669.01828 0 19306 -669.01842 -669.01842 32.651362 17.919598 26.358055 53.676432 -669.01842 0 Loop time of 0.054354 on 1 procs for 4 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.018278528 -669.018424158 -669.018424158 Force two-norm initial, final = 0.533469 0.109583 Force max component initial, final = 0.514344 0.0586329 Final line search alpha, max atom move = 8.93085e-07 5.23642e-08 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03315 | 0.03315 | 0.03315 | 0.0 | 60.99 Neigh | 0.0020235 | 0.0020235 | 0.0020235 | 0.0 | 3.72 Comm | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Other | | 0.01836 | | | 33.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19306 -668.99597 -668.99597 153.24333 324.33399 -45.090983 180.48699 -668.99597 0 19307 -668.99597 -668.99597 153.24333 324.33399 -45.090983 180.48699 -668.99597 0 Loop time of 0.0345349 on 1 procs for 1 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.995971182 -668.995971182 -668.995971182 Force two-norm initial, final = 0.4126 0.4126 Force max component initial, final = 0.354229 0.354229 Final line search alpha, max atom move = 5.38451e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032273 | 0.032273 | 0.032273 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.06 Other | | 0.001717 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19307 -668.94891 -668.94891 340.87514 638.85789 -75.411439 459.17896 -668.94891 0 19308 -668.94891 -668.94891 340.87514 638.85789 -75.411439 459.17896 -668.94891 0 Loop time of 0.0491529 on 1 procs for 1 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.948913082 -668.948913082 -668.948913082 Force two-norm initial, final = 0.876608 0.876608 Force max component initial, final = 0.697743 0.697743 Final line search alpha, max atom move = 1.3668e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046832 | 0.046832 | 0.046832 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.001748 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19308 -668.87906 -668.87906 555.11614 879.66949 -75.91479 861.59371 -668.87906 0 19322 -668.88353 -668.88353 33.969891 -8.4607878 28.31952 82.050941 -668.88353 0 Loop time of 0.0750558 on 1 procs for 14 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.87905997 -668.883533353 -668.883533353 Force two-norm initial, final = 1.38767 0.143206 Force max component initial, final = 0.960751 0.0896135 Final line search alpha, max atom move = 4.59168e-07 4.11476e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060909 | 0.060909 | 0.060909 | 0.0 | 81.15 Neigh | 0.0092921 | 0.0092921 | 0.0092921 | 0.0 | 12.38 Comm | 0.0016232 | 0.0016232 | 0.0016232 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.06 Other | | 0.003189 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19322 -668.79889 -668.79889 228.09093 92.441057 40.408253 551.42349 -668.79889 0 19323 -668.79889 -668.79889 228.09093 92.441057 40.408253 551.42349 -668.79889 0 Loop time of 0.0698271 on 1 procs for 1 steps with 116 atoms 34.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.798886983 -668.798886983 -668.798886983 Force two-norm initial, final = 0.658724 0.658724 Force max component initial, final = 0.602392 0.602392 Final line search alpha, max atom move = 1.58315e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034065 | 0.034065 | 0.034065 | 0.0 | 48.78 Neigh | 0.017261 | 0.017261 | 0.017261 | 0.0 | 24.72 Comm | 0.016384 | 0.016384 | 0.016384 | 0.0 | 23.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.04 Other | | 0.002093 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19323 -668.6968 -668.6968 381.7379 16.283785 48.626263 1080.3037 -668.6968 0 19333 -668.70625 -668.70625 199.60542 157.93999 198.15921 242.71704 -668.70625 0 Loop time of 0.079829 on 1 procs for 10 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.696799817 -668.706245788 -668.706245788 Force two-norm initial, final = 1.27238 0.440147 Force max component initial, final = 1.18016 0.265074 Final line search alpha, max atom move = 3.59776e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06832 | 0.06832 | 0.06832 | 0.0 | 85.58 Neigh | 0.0066931 | 0.0066931 | 0.0066931 | 0.0 | 8.38 Comm | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.05 Other | | 0.003262 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19333 -668.59963 -668.59963 297.91621 -68.722232 198.60587 763.865 -668.59963 0 19352 -668.60674 -668.60674 78.309415 -63.211108 178.22681 119.91254 -668.60674 0 Loop time of 0.0945971 on 1 procs for 19 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.59963458 -668.606744529 -668.606744529 Force two-norm initial, final = 0.899454 0.262408 Force max component initial, final = 0.834614 0.194776 Final line search alpha, max atom move = 9.79251e-08 1.90735e-08 Iterations, force evaluations = 19 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073418 | 0.073418 | 0.073418 | 0.0 | 77.61 Neigh | 0.0099342 | 0.0099342 | 0.0099342 | 0.0 | 10.50 Comm | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.06 Other | | 0.00924 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19352 -668.49385 -668.49385 187.2279 -322.62052 186.59844 697.70579 -668.49385 0 19375 -668.49956 -668.49956 98.156323 89.519622 93.041187 111.90816 -668.49956 0 Loop time of 0.118524 on 1 procs for 23 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.493851206 -668.499562912 -668.499562912 Force two-norm initial, final = 0.91851 0.209166 Force max component initial, final = 0.762449 0.122265 Final line search alpha, max atom move = 1.56001e-07 1.90735e-08 Iterations, force evaluations = 23 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083497 | 0.083497 | 0.083497 | 0.0 | 70.45 Neigh | 0.028025 | 0.028025 | 0.028025 | 0.0 | 23.64 Comm | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.05 Other | | 0.004798 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 23 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19375 -668.38984 -668.38984 283.29936 -35.18855 123.95281 761.13381 -668.38984 0 19399 -668.3949 -668.3949 134.49372 76.754388 70.982049 255.74473 -668.3949 0 Loop time of 0.102166 on 1 procs for 24 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.389843305 -668.394902302 -668.394902302 Force two-norm initial, final = 0.877736 0.321718 Force max component initial, final = 0.831874 0.279478 Final line search alpha, max atom move = 6.82468e-08 1.90735e-08 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063963 | 0.063963 | 0.063963 | 0.0 | 62.61 Neigh | 0.0334 | 0.0334 | 0.0334 | 0.0 | 32.69 Comm | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Other | | 0.00288 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 37 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19399 -668.43088 -668.43088 15.070774 81.438045 67.257117 -103.48284 -668.43088 0 19400 -668.43091 -668.43091 -159.0976 -220.29807 -209.8428 -47.151923 -668.43091 0 19418 -668.43235 -668.43235 173.04936 255.80426 80.052299 183.29151 -668.43235 0 Loop time of 0.1004 on 1 procs for 19 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.430879893 -668.432347978 -668.432347978 Force two-norm initial, final = 0.241518 0.356471 Force max component initial, final = 0.11312 0.279613 Final line search alpha, max atom move = 6.8214e-08 1.90735e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055057 | 0.055057 | 0.055057 | 0.0 | 54.84 Neigh | 0.023911 | 0.023911 | 0.023911 | 0.0 | 23.82 Comm | 0.018105 | 0.018105 | 0.018105 | 0.0 | 18.03 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.04 Other | | 0.003272 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19418 -668.3356 -668.3356 455.03622 358.29008 112.35998 894.4586 -668.3356 0 19441 -668.34042 -668.34042 139.68034 250.98306 -229.52277 397.58071 -668.34042 0 Loop time of 0.110106 on 1 procs for 23 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.335597723 -668.340418032 -668.340418032 Force two-norm initial, final = 1.09501 0.575386 Force max component initial, final = 0.977661 0.43457 Final line search alpha, max atom move = 2.26238e-08 9.83162e-09 Iterations, force evaluations = 23 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073228 | 0.073228 | 0.073228 | 0.0 | 66.51 Neigh | 0.0093873 | 0.0093873 | 0.0093873 | 0.0 | 8.53 Comm | 0.0019109 | 0.0019109 | 0.0019109 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.05 Other | | 0.02553 | | | 23.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19441 -668.26084 -668.26084 488.79779 494.10514 -166.01063 1138.2989 -668.26084 0 19453 -668.26401 -668.26401 119.06676 123.69618 124.39791 109.1062 -668.26401 0 Loop time of 0.0583079 on 1 procs for 12 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.260840481 -668.26401211 -668.26401211 Force two-norm initial, final = 1.39853 0.262644 Force max component initial, final = 1.24449 0.136086 Final line search alpha, max atom move = 1.60271e-07 2.18106e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046609 | 0.046609 | 0.046609 | 0.0 | 79.94 Neigh | 0.0057559 | 0.0057559 | 0.0057559 | 0.0 | 9.87 Comm | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Other | | 0.004859 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19453 -668.20367 -668.20367 448.59016 365.1532 202.25775 778.35951 -668.20367 0 19454 -668.20367 -668.20367 448.59016 365.1532 202.25775 778.35951 -668.20367 0 Loop time of 0.0641251 on 1 procs for 1 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.203668494 -668.203668494 -668.203668494 Force two-norm initial, final = 0.990673 0.990673 Force max component initial, final = 0.851167 0.851167 Final line search alpha, max atom move = 1.12043e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060029 | 0.060029 | 0.060029 | 0.0 | 93.61 Neigh | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 1.69 Comm | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.04 Other | | 0.002277 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19454 -668.15766 -668.15766 710.75899 533.96792 273.09561 1325.2134 -668.15766 0 19479 -668.16983 -668.16983 194.24756 162.50249 307.96157 112.27862 -668.16983 0 Loop time of 0.116164 on 1 procs for 25 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.157660251 -668.169833585 -668.169833585 Force two-norm initial, final = 1.63439 0.430813 Force max component initial, final = 1.44917 0.337004 Final line search alpha, max atom move = 3.39414e-08 1.14384e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0762 | 0.0762 | 0.0762 | 0.0 | 65.60 Neigh | 0.032049 | 0.032049 | 0.032049 | 0.0 | 27.59 Comm | 0.0027473 | 0.0027473 | 0.0027473 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.05 Other | | 0.005106 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 34 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19479 -668.14493 -668.14493 364.71819 263.93707 354.81658 475.40091 -668.14493 0 19500 -668.14976 -668.14976 58.064912 214.99812 27.051253 -67.854635 -668.14976 0 19538 -668.15655 -668.15655 37.315257 95.925368 -2.0212429 18.041647 -668.15655 0 Loop time of 0.208944 on 1 procs for 59 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.144934338 -668.156551608 -668.156551608 Force two-norm initial, final = 0.726883 0.120288 Force max component initial, final = 0.520091 0.104987 Final line search alpha, max atom move = 5.58446e-07 5.86298e-08 Iterations, force evaluations = 59 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17436 | 0.17436 | 0.17436 | 0.0 | 83.45 Neigh | 0.021941 | 0.021941 | 0.021941 | 0.0 | 10.50 Comm | 0.0039582 | 0.0039582 | 0.0039582 | 0.0 | 1.89 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Other | | 0.008564 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19538 -668.14794 -668.14794 116.18473 151.16856 14.738512 182.64712 -668.14794 0 19543 -668.14795 -668.14795 -29.946686 -43.437633 16.073559 -62.475983 -668.14795 0 Loop time of 0.0688221 on 1 procs for 5 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.14793523 -668.147950207 -668.147950207 Force two-norm initial, final = 0.268517 0.107922 Force max component initial, final = 0.199887 0.0683707 Final line search alpha, max atom move = 7.57438e-07 5.17866e-08 Iterations, force evaluations = 5 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045826 | 0.045826 | 0.045826 | 0.0 | 66.59 Neigh | 0.0029869 | 0.0029869 | 0.0029869 | 0.0 | 4.34 Comm | 0.017167 | 0.017167 | 0.017167 | 0.0 | 24.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.05 Other | | 0.002809 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19543 -668.15207 -668.15207 -35.059321 -24.509578 -0.48749292 -80.180891 -668.15207 0 19550 -668.15226 -668.15226 233.61742 242.39135 175.8374 282.62351 -668.15226 0 Loop time of 0.0704141 on 1 procs for 7 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.152074452 -668.152263692 -668.152263692 Force two-norm initial, final = 0.109986 0.453217 Force max component initial, final = 0.0877537 0.309321 Final line search alpha, max atom move = 3.60044e-08 1.11369e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060232 | 0.060232 | 0.060232 | 0.0 | 85.54 Neigh | 0.0061934 | 0.0061934 | 0.0061934 | 0.0 | 8.80 Comm | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.05 Other | | 0.00276 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19550 -668.16857 -668.16857 140.922 216.81724 126.4833 79.465455 -668.16857 0 19551 -668.16857 -668.16857 140.922 216.81724 126.4833 79.465455 -668.16857 0 Loop time of 0.033957 on 1 procs for 1 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.168570458 -668.168570458 -668.168570458 Force two-norm initial, final = 0.302463 0.302463 Force max component initial, final = 0.237274 0.237274 Final line search alpha, max atom move = 8.03859e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03123 | 0.03123 | 0.03123 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002096 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19551 -668.19581 -668.19581 -45.706504 123.32412 46.767264 -307.2109 -668.19581 0 19561 -668.19763 -668.19763 11.514375 20.222787 -10.771093 25.091431 -668.19763 0 Loop time of 0.0627558 on 1 procs for 10 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.195812281 -668.197630183 -668.197630183 Force two-norm initial, final = 0.417848 0.0989121 Force max component initial, final = 0.336196 0.029379 Final line search alpha, max atom move = 7.47395e-07 2.19577e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044277 | 0.044277 | 0.044277 | 0.0 | 70.55 Neigh | 0.0049806 | 0.0049806 | 0.0049806 | 0.0 | 7.94 Comm | 0.010398 | 0.010398 | 0.010398 | 0.0 | 16.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.06 Other | | 0.003061 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19561 -668.23771 -668.23771 -266.99633 -155.48835 -109.92207 -535.57859 -668.23771 0 19572 -668.24047 -668.24047 5.2307969 -37.534311 -43.954809 97.181511 -668.24047 0 Loop time of 0.103877 on 1 procs for 11 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.237706016 -668.240470578 -668.240470578 Force two-norm initial, final = 0.649594 0.1665 Force max component initial, final = 0.586052 0.106353 Final line search alpha, max atom move = 2.57685e-07 2.74055e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071601 | 0.071601 | 0.071601 | 0.0 | 68.93 Neigh | 0.027425 | 0.027425 | 0.027425 | 0.0 | 26.40 Comm | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Other | | 0.003165 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 20 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19572 -668.29565 -668.29565 -346.23932 -283.59393 -146.0642 -609.05982 -668.29565 0 19587 -668.30034 -668.30034 333.04955 -27.191991 243.47735 782.86328 -668.30034 0 Loop time of 0.119096 on 1 procs for 15 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.295646645 -668.300341839 -668.300341839 Force two-norm initial, final = 0.780567 0.902708 Force max component initial, final = 0.666316 0.856697 Final line search alpha, max atom move = 1.15392e-08 9.8856e-09 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063632 | 0.063632 | 0.063632 | 0.0 | 53.43 Neigh | 0.049217 | 0.049217 | 0.049217 | 0.0 | 41.33 Comm | 0.0021253 | 0.0021253 | 0.0021253 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Other | | 0.004072 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19587 -668.37105 -668.37105 -33.155475 -260.20287 161.23996 -0.50351664 -668.37105 0 19597 -668.37562 -668.37562 7.3734663 -53.520603 38.84857 36.792432 -668.37562 0 Loop time of 0.0807641 on 1 procs for 10 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.37105055 -668.375623042 -668.375623042 Force two-norm initial, final = 0.452425 0.173523 Force max component initial, final = 0.284559 0.0585333 Final line search alpha, max atom move = 2.99307e-07 1.75194e-08 Iterations, force evaluations = 10 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072566 | 0.072566 | 0.072566 | 0.0 | 89.85 Neigh | 0.003304 | 0.003304 | 0.003304 | 0.0 | 4.09 Comm | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.05 Other | | 0.003589 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19597 -668.45943 -668.45943 -301.75367 -144.96395 -9.7394238 -750.55763 -668.45943 0 19600 -668.46004 -668.46004 349.58915 238.42634 142.498 667.84312 -668.46004 0 19609 -668.46713 -668.46713 -8.2773923 61.347022 -186.3761 100.1969 -668.46713 0 Loop time of 0.0896189 on 1 procs for 12 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.459428333 -668.467129547 -668.467129547 Force two-norm initial, final = 0.892608 0.314095 Force max component initial, final = 0.820727 0.203701 Final line search alpha, max atom move = 9.36349e-08 1.90735e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064437 | 0.064437 | 0.064437 | 0.0 | 71.90 Neigh | 0.020118 | 0.020118 | 0.020118 | 0.0 | 22.45 Comm | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 1.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.05 Other | | 0.003455 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19609 -668.56089 -668.56089 -230.8286 171.55159 -206.77358 -657.26381 -668.56089 0 19622 -668.56875 -668.56875 36.06961 -11.191318 64.632585 54.767562 -668.56875 0 Loop time of 0.0670221 on 1 procs for 13 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.560892583 -668.568753157 -668.568753157 Force two-norm initial, final = 0.813101 0.222518 Force max component initial, final = 0.718522 0.0706474 Final line search alpha, max atom move = 1.34991e-07 9.53674e-09 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058878 | 0.058878 | 0.058878 | 0.0 | 87.85 Neigh | 0.0037346 | 0.0037346 | 0.0037346 | 0.0 | 5.57 Comm | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.05 Other | | 0.003177 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19622 -668.66379 -668.66379 -154.26118 174.88479 56.38747 -694.0558 -668.66379 0 19631 -668.66864 -668.66864 205.94273 215.18654 257.42784 145.21382 -668.66864 0 Loop time of 0.0641911 on 1 procs for 9 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.663788849 -668.668644546 -668.668644546 Force two-norm initial, final = 0.808624 0.451445 Force max component initial, final = 0.75856 0.281287 Final line search alpha, max atom move = 5.26022e-08 1.47963e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039318 | 0.039318 | 0.039318 | 0.0 | 61.25 Neigh | 0.0052779 | 0.0052779 | 0.0052779 | 0.0 | 8.22 Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 26.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.04 Other | | 0.002382 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19631 -668.75656 -668.75656 -25.093072 302.63926 239.7377 -617.65617 -668.75656 0 19633 -668.7568 -668.7568 93.951137 95.054771 83.014276 103.78436 -668.7568 0 Loop time of 0.0435529 on 1 procs for 2 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.756562124 -668.756795024 -668.756795024 Force two-norm initial, final = 0.834272 0.307329 Force max component initial, final = 0.674913 0.113448 Final line search alpha, max atom move = 7.46366e-08 8.46735e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024058 | 0.024058 | 0.024058 | 0.0 | 55.24 Neigh | 0.016689 | 0.016689 | 0.016689 | 0.0 | 38.32 Comm | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.07 Other | | 0.002121 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19633 -668.82949 -668.82949 -187.63247 9.5387378 57.344364 -629.7805 -668.82949 0 19653 -668.84511 -668.84511 304.79807 359.71083 295.87555 258.80782 -668.84511 0 Loop time of 0.11328 on 1 procs for 20 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.82949208 -668.845105317 -668.845105317 Force two-norm initial, final = 0.805117 0.632915 Force max component initial, final = 0.688126 0.39287 Final line search alpha, max atom move = 2.42746e-08 9.53674e-09 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080248 | 0.080248 | 0.080248 | 0.0 | 70.84 Neigh | 0.010782 | 0.010782 | 0.010782 | 0.0 | 9.52 Comm | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.05 Other | | 0.02017 | | | 17.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19653 -668.90939 -668.90939 -31.259289 115.90511 278.34458 -488.02756 -668.90939 0 19678 -668.92573 -668.92573 198.62355 143.78136 268.01581 184.07349 -668.92573 0 Loop time of 0.0972259 on 1 procs for 25 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.909392993 -668.925733167 -668.925733167 Force two-norm initial, final = 0.734076 0.416881 Force max component initial, final = 0.533064 0.292653 Final line search alpha, max atom move = 6.51745e-08 1.90735e-08 Iterations, force evaluations = 25 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0667 | 0.0667 | 0.0667 | 0.0 | 68.60 Neigh | 0.023989 | 0.023989 | 0.023989 | 0.0 | 24.67 Comm | 0.0020211 | 0.0020211 | 0.0020211 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.05 Other | | 0.004467 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19678 -668.97792 -668.97792 -128.53594 -177.38089 291.48635 -499.71326 -668.97792 0 19689 -668.98107 -668.98107 130.01777 108.9817 120.35141 160.7202 -668.98107 0 Loop time of 0.09393 on 1 procs for 11 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.977923477 -668.981073575 -668.981073575 Force two-norm initial, final = 0.705912 0.28539 Force max component initial, final = 0.545701 0.175548 Final line search alpha, max atom move = 1.08651e-07 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053606 | 0.053606 | 0.053606 | 0.0 | 57.07 Neigh | 0.02036 | 0.02036 | 0.02036 | 0.0 | 21.68 Comm | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.0184 | | | 19.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19689 -669.01146 -669.01146 -120.70741 -214.88007 200.19467 -347.43683 -669.01146 0 19700 -669.01717 -669.01717 -257.21793 505.34889 -1227.6348 -49.367915 -669.01717 0 19711 -669.02023 -669.02023 -125.68161 -111.7965 -141.24755 -124.00079 -669.02023 0 Loop time of 0.0652599 on 1 procs for 22 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.011460899 -669.020231928 -669.020231928 Force two-norm initial, final = 0.540217 0.268583 Force max component initial, final = 0.379361 0.154179 Final line search alpha, max atom move = 1.32646e-07 2.04512e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054418 | 0.054418 | 0.054418 | 0.0 | 83.39 Neigh | 0.0052912 | 0.0052912 | 0.0052912 | 0.0 | 8.11 Comm | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 2.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.09 Other | | 0.003932 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19711 -669.0271 -669.0271 -262.64282 -382.79148 -1.2186443 -403.91833 -669.0271 0 19714 -669.02721 -669.02721 56.431222 -7.3307472 188.3238 -11.699386 -669.02721 0 Loop time of 0.024112 on 1 procs for 3 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 = -669.027096516 -669.027208342 -669.027208342 Force two-norm initial, final = 0.622531 0.246923 Force max component initial, final = 0.440996 0.205576 Final line search alpha, max atom move = 1.85561e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020154 | 0.020154 | 0.020154 | 0.0 | 83.58 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 4.38 Comm | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.14 Other | | 0.002171 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19714 -669.00909 -669.00909 43.174839 -192.47655 355.65504 -33.653972 -669.00909 0 19718 -669.00915 -669.00915 107.02145 56.165509 171.53724 93.361611 -669.00915 0 Loop time of 0.0228291 on 1 procs for 4 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 = -669.009088388 -669.009151677 -669.009151677 Force two-norm initial, final = 0.46614 0.264794 Force max component initial, final = 0.388258 0.187225 Final line search alpha, max atom move = 1.01875e-07 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020131 | 0.020131 | 0.020131 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.002057 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19718 -668.97032 -668.97032 208.43197 -25.673381 333.85934 317.10994 -668.97032 0 19719 -668.97032 -668.97032 208.43197 -25.673381 333.85934 317.10994 -668.97032 0 Loop time of 0.023119 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.970315904 -668.970315904 -668.970315904 Force two-norm initial, final = 0.538529 0.538529 Force max component initial, final = 0.364456 0.364456 Final line search alpha, max atom move = 2.61671e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019404 | 0.019404 | 0.019404 | 0.0 | 83.93 Neigh | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 3.76 Comm | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.002093 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19719 -668.91637 -668.91637 411.40485 4.0473777 470.00223 760.16496 -668.91637 0 19720 -668.91637 -668.91637 411.40485 4.0473777 470.00223 760.16496 -668.91637 0 Loop time of 0.0247638 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 = -668.916371996 -668.916371996 -668.916371996 Force two-norm initial, final = 1.02399 1.02399 Force max component initial, final = 0.829831 0.829831 Final line search alpha, max atom move = 1.14924e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020589 | 0.020589 | 0.020589 | 0.0 | 83.14 Neigh | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 4.46 Comm | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002309 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19720 -668.8544 -668.8544 685.77697 118.8157 577.21529 1361.2999 -668.8544 0 19733 -668.86258 -668.86258 117.58708 95.746317 104.04302 152.9719 -668.86258 0 Loop time of 0.061235 on 1 procs for 13 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.854398892 -668.862584856 -668.862584856 Force two-norm initial, final = 1.68794 0.288156 Force max component initial, final = 1.48606 0.166953 Final line search alpha, max atom move = 1.14245e-07 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047017 | 0.047017 | 0.047017 | 0.0 | 76.78 Neigh | 0.009022 | 0.009022 | 0.009022 | 0.0 | 14.73 Comm | 0.001615 | 0.001615 | 0.001615 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.06 Other | | 0.003544 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 17 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19733 -668.8068 -668.8068 405.93635 249.09138 174.15289 794.56478 -668.8068 0 19738 -668.80701 -668.80701 225.58839 205.89358 203.24672 267.62489 -668.80701 0 Loop time of 0.045264 on 1 procs for 5 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.806801328 -668.807013217 -668.807013217 Force two-norm initial, final = 0.951127 0.475382 Force max component initial, final = 0.86762 0.292176 Final line search alpha, max atom move = 2.91056e-08 8.50396e-09 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040617 | 0.040617 | 0.040617 | 0.0 | 89.73 Neigh | 0.0021613 | 0.0021613 | 0.0021613 | 0.0 | 4.77 Comm | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.00174 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19738 -668.75619 -668.75619 485.20297 277.68172 269.66622 908.26097 -668.75619 0 19751 -668.76236 -668.76236 23.205074 15.320674 143.50565 -89.211105 -668.76236 0 Loop time of 0.111892 on 1 procs for 13 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.756185379 -668.762362091 -668.762362091 Force two-norm initial, final = 1.12379 0.254556 Force max component initial, final = 0.991838 0.156786 Final line search alpha, max atom move = 1.21653e-07 1.90735e-08 Iterations, force evaluations = 13 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085273 | 0.085273 | 0.085273 | 0.0 | 76.21 Neigh | 0.0071049 | 0.0071049 | 0.0071049 | 0.0 | 6.35 Comm | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.05 Other | | 0.01773 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19751 -668.72459 -668.72459 225.82901 9.1078329 193.07626 475.30293 -668.72459 0 19752 -668.72459 -668.72459 225.82901 9.1078329 193.07626 475.30293 -668.72459 0 Loop time of 0.019423 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 = -668.724589976 -668.724589976 -668.724589976 Force two-norm initial, final = 0.582442 0.582442 Force max component initial, final = 0.519178 0.519178 Final line search alpha, max atom move = 3.67378e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016218 | 0.016218 | 0.016218 | 0.0 | 83.50 Neigh | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 5.64 Comm | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001534 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19752 -668.69623 -668.69623 398.91452 -36.337055 243.76615 989.31446 -668.69623 0 19755 -668.69635 -668.69635 263.45616 204.67043 257.19471 328.50334 -668.69635 0 Loop time of 0.045712 on 1 procs for 3 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.69622746 -668.696353499 -668.696353499 Force two-norm initial, final = 1.13189 0.546211 Force max component initial, final = 1.08064 0.358715 Final line search alpha, max atom move = 3.00033e-08 1.07626e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038995 | 0.038995 | 0.038995 | 0.0 | 85.31 Neigh | 0.0031252 | 0.0031252 | 0.0031252 | 0.0 | 6.84 Comm | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.07 Other | | 0.002561 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19755 -668.67899 -668.67899 416.54657 177.08611 297.12906 775.42453 -668.67899 0 19756 -668.67899 -668.67899 416.54657 177.08611 297.12906 775.42453 -668.67899 0 Loop time of 0.035131 on 1 procs for 1 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.678991557 -668.678991557 -668.678991557 Force two-norm initial, final = 0.961548 0.961548 Force max component initial, final = 0.847051 0.847051 Final line search alpha, max atom move = 1.12588e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031852 | 0.031852 | 0.031852 | 0.0 | 90.67 Neigh | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 2.91 Comm | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001652 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19756 -668.67326 -668.67326 552.0216 197.24417 316.20371 1142.6169 -668.67326 0 19766 -668.68125 -668.68125 281.81099 273.80154 290.43092 281.20051 -668.68125 0 Loop time of 0.077996 on 1 procs for 10 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.673256158 -668.681251086 -668.681251086 Force two-norm initial, final = 1.34542 0.571736 Force max component initial, final = 1.24816 0.317381 Final line search alpha, max atom move = 3.00482e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037701 | 0.037701 | 0.037701 | 0.0 | 48.34 Neigh | 0.0073528 | 0.0073528 | 0.0073528 | 0.0 | 9.43 Comm | 0.03021 | 0.03021 | 0.03021 | 0.0 | 38.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.04 Other | | 0.002704 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19766 -668.68881 -668.68881 385.61659 347.87844 291.64104 517.3303 -668.68881 0 19768 -668.68882 -668.68882 322.46364 285.5626 230.75867 451.06964 -668.68882 0 Loop time of 0.0623281 on 1 procs for 2 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.68880791 -668.688818129 -668.688818129 Force two-norm initial, final = 0.781415 0.669972 Force max component initial, final = 0.565237 0.492846 Final line search alpha, max atom move = 1.93503e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056915 | 0.056915 | 0.056915 | 0.0 | 91.32 Neigh | 0.0021486 | 0.0021486 | 0.0021486 | 0.0 | 3.45 Comm | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.05 Other | | 0.002366 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19768 -668.70704 -668.70704 395.05021 388.19986 220.96394 575.98683 -668.70704 0 19769 -668.70704 -668.70704 395.05021 388.19986 220.96394 575.98683 -668.70704 0 Loop time of 0.0406492 on 1 procs for 1 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.707043539 -668.707043539 -668.707043539 Force two-norm initial, final = 0.83006 0.83006 Force max component initial, final = 0.629339 0.629339 Final line search alpha, max atom move = 1.51536e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020853 | 0.020853 | 0.020853 | 0.0 | 51.30 Neigh | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 2.56 Comm | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.06 Other | | 0.01789 | | | 44.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19769 -668.73503 -668.73503 419.35923 472.89769 211.74829 573.43171 -668.73503 0 19770 -668.73503 -668.73503 419.35923 472.89769 211.74829 573.43171 -668.73503 0 Loop time of 0.0484791 on 1 procs for 1 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.735034999 -668.735034999 -668.735034999 Force two-norm initial, final = 0.887719 0.887719 Force max component initial, final = 0.626548 0.626548 Final line search alpha, max atom move = 1.52211e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032143 | 0.032143 | 0.032143 | 0.0 | 66.30 Neigh | 0.013319 | 0.013319 | 0.013319 | 0.0 | 27.47 Comm | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.05 Other | | 0.002257 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19770 -668.77119 -668.77119 371.6492 474.30725 209.18243 431.45793 -668.77119 0 19771 -668.77119 -668.77119 371.6492 474.30725 209.18243 431.45793 -668.77119 0 Loop time of 0.043848 on 1 procs for 1 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.771189393 -668.771189393 -668.771189393 Force two-norm initial, final = 0.811971 0.811971 Force max component initial, final = 0.518241 0.518241 Final line search alpha, max atom move = 1.84021e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028847 | 0.028847 | 0.028847 | 0.0 | 65.79 Neigh | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 1.72 Comm | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.04 Other | | 0.01368 | | | 31.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19771 -668.81314 -668.81314 237.03863 351.66013 206.44222 153.01355 -668.81314 0 19772 -668.81314 -668.81314 237.03863 351.66013 206.44222 153.01355 -668.81314 0 Loop time of 0.0233061 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 = -668.813135326 -668.813135326 -668.813135326 Force two-norm initial, final = 0.64934 0.64934 Force max component initial, final = 0.384234 0.384234 Final line search alpha, max atom move = 2.48202e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020292 | 0.020292 | 0.020292 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.002315 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19772 -668.85758 -668.85758 39.663571 145.38295 189.25822 -215.65046 -668.85758 0 19787 -668.86981 -668.86981 17.645292 -23.13426 41.669242 34.400896 -668.86981 0 Loop time of 0.037447 on 1 procs for 15 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 = -668.857582429 -668.869805348 -668.869805348 Force two-norm initial, final = 0.667566 0.108846 Force max component initial, final = 0.235626 0.0455219 Final line search alpha, max atom move = 5.28161e-07 2.40429e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025829 | 0.025829 | 0.025829 | 0.0 | 68.98 Neigh | 0.0076592 | 0.0076592 | 0.0076592 | 0.0 | 20.45 Comm | 0.001322 | 0.001322 | 0.001322 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002601 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19787 -668.9178 -668.9178 -186.70696 -174.98465 -20.591816 -364.54442 -668.9178 0 19794 -668.91925 -668.91925 244.51104 333.09882 222.09846 178.33583 -668.91925 0 Loop time of 0.0291431 on 1 procs for 7 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.917800407 -668.919253412 -668.919253412 Force two-norm initial, final = 0.48492 0.483714 Force max component initial, final = 0.398276 0.363902 Final line search alpha, max atom move = 4.80001e-08 1.74673e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023356 | 0.023356 | 0.023356 | 0.0 | 80.14 Neigh | 0.002284 | 0.002284 | 0.002284 | 0.0 | 7.84 Comm | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002581 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19794 -668.96067 -668.96067 79.370426 288.3102 118.98993 -169.18885 -668.96067 0 19797 -668.96074 -668.96074 75.720541 42.630868 56.167504 128.36325 -668.96074 0 Loop time of 0.020421 on 1 procs for 3 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.960673845 -668.960735626 -668.960735626 Force two-norm initial, final = 0.422286 0.230477 Force max component initial, final = 0.314933 0.140244 Final line search alpha, max atom move = 1.56912e-07 2.20059e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016979 | 0.016979 | 0.016979 | 0.0 | 83.14 Neigh | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 5.16 Comm | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001761 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19797 -668.98817 -668.98817 -31.212772 99.127151 -72.911164 -119.8543 -668.98817 0 19800 -668.98885 -668.98885 -152.2118 -1201.8305 314.19517 430.99989 -668.98885 0 19808 -668.99091 -668.99091 8.5076031 -24.353217 -0.52232777 50.398354 -668.99091 0 Loop time of 0.0356021 on 1 procs for 11 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.988166873 -668.990911441 -668.990911441 Force two-norm initial, final = 0.305192 0.107624 Force max component initial, final = 0.130921 0.0550543 Final line search alpha, max atom move = 6.92897e-07 3.8147e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025766 | 0.025766 | 0.025766 | 0.0 | 72.37 Neigh | 0.0056741 | 0.0056741 | 0.0056741 | 0.0 | 15.94 Comm | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 3.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.002882 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19808 -669.00017 -669.00017 -21.977334 135.46939 -129.59468 -71.806714 -669.00017 0 19818 -669.00083 -669.00083 73.76373 67.343091 73.672013 80.276085 -669.00083 0 Loop time of 0.032089 on 1 procs for 10 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.000169026 -669.000831397 -669.000831397 Force two-norm initial, final = 0.239257 0.159796 Force max component initial, final = 0.14797 0.0876842 Final line search alpha, max atom move = 3.08707e-07 2.70687e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026996 | 0.026996 | 0.026996 | 0.0 | 84.13 Neigh | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 3.33 Comm | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002987 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19818 -668.98687 -668.98687 130.44902 298.47592 -19.723429 112.59457 -668.98687 0 19819 -668.98687 -668.98687 130.44902 298.47592 -19.723429 112.59457 -668.98687 0 Loop time of 0.0219641 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 = -668.986871111 -668.986871111 -668.986871111 Force two-norm initial, final = 0.355144 0.355144 Force max component initial, final = 0.326001 0.326001 Final line search alpha, max atom move = 5.85074e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019265 | 0.019265 | 0.019265 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.002032 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19819 -668.94863 -668.94863 264.28786 553.61686 -64.220227 303.46694 -668.94863 0 19821 -668.94865 -668.94865 108.49213 369.84599 -189.00169 144.6321 -668.94865 0 Loop time of 0.0232751 on 1 procs for 2 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.948633733 -668.948648151 -668.948648151 Force two-norm initial, final = 0.704169 0.496201 Force max component initial, final = 0.604671 0.40396 Final line search alpha, max atom move = 4.72163e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02047 | 0.02047 | 0.02047 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.12 Other | | 0.002135 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19821 -668.88773 -668.88773 286.09022 580.22506 -192.58822 470.63383 -668.88773 0 19842 -668.89129 -668.89129 184.03618 200.71162 198.92958 152.46734 -668.89129 0 Loop time of 0.0585601 on 1 procs for 21 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.887730587 -668.891289822 -668.891289822 Force two-norm initial, final = 0.886222 0.352376 Force max component initial, final = 0.633769 0.219204 Final line search alpha, max atom move = 8.70125e-08 1.90735e-08 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041797 | 0.041797 | 0.041797 | 0.0 | 71.37 Neigh | 0.0098753 | 0.0098753 | 0.0098753 | 0.0 | 16.86 Comm | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.08 Other | | 0.004839 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19842 -668.81462 -668.81462 356.7862 294.71379 212.53559 563.10922 -668.81462 0 19846 -668.81465 -668.81465 109.62161 57.440254 -12.742966 284.16753 -668.81465 0 Loop time of 0.0293238 on 1 procs for 4 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 = -668.814622725 -668.81464533 -668.81464533 Force two-norm initial, final = 0.760421 0.377965 Force max component initial, final = 0.615128 0.310429 Final line search alpha, max atom move = 6.14423e-08 1.90735e-08 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022579 | 0.022579 | 0.022579 | 0.0 | 77.00 Neigh | 0.0031571 | 0.0031571 | 0.0031571 | 0.0 | 10.77 Comm | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.11 Other | | 0.002516 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19846 -668.72077 -668.72077 249.11569 -11.836895 -1.8967795 761.08074 -668.72077 0 19847 -668.72077 -668.72077 249.11569 -11.836895 -1.8967795 761.08074 -668.72077 0 Loop time of 0.022027 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 = -668.720768927 -668.720768927 -668.720768927 Force two-norm initial, final = 0.934896 0.934896 Force max component initial, final = 0.831461 0.831461 Final line search alpha, max atom move = 1.14699e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0183 | 0.0183 | 0.0183 | 0.0 | 83.08 Neigh | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 4.59 Comm | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.002021 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19847 -668.61165 -668.61165 357.80967 -224.42896 0.7282913 1297.1297 -668.61165 0 19872 -668.63073 -668.63073 150.9807 113.43347 142.84002 196.66861 -668.63073 0 Loop time of 0.0627792 on 1 procs for 25 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 = -668.611651361 -668.630730992 -668.630730992 Force two-norm initial, final = 1.58827 0.311439 Force max component initial, final = 1.41708 0.21477 Final line search alpha, max atom move = 8.8809e-08 1.90735e-08 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040854 | 0.040854 | 0.040854 | 0.0 | 65.08 Neigh | 0.014806 | 0.014806 | 0.014806 | 0.0 | 23.58 Comm | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.004609 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19872 -668.52402 -668.52402 249.83128 -122.40371 137.60852 734.28903 -668.52402 0 19873 -668.52402 -668.52402 249.83128 -122.40371 137.60852 734.28903 -668.52402 0 Loop time of 0.0374579 on 1 procs for 1 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.524020526 -668.524020526 -668.524020526 Force two-norm initial, final = 0.856022 0.856022 Force max component initial, final = 0.802371 0.802371 Final line search alpha, max atom move = 1.18857e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033136 | 0.033136 | 0.033136 | 0.0 | 88.46 Neigh | 0.001142 | 0.001142 | 0.001142 | 0.0 | 3.05 Comm | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.12 Other | | 0.002354 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19873 -668.41197 -668.41197 424.3936 -245.79032 143.16253 1375.8086 -668.41197 0 19900 -668.42591 -668.42591 78.120754 -108.2422 244.93124 97.673224 -668.42591 0 19928 -668.42715 -668.42715 -11.846619 -311.82213 65.253581 211.02869 -668.42715 0 Loop time of 0.200795 on 1 procs for 55 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.411966198 -668.427147407 -668.427147407 Force two-norm initial, final = 1.60773 0.41913 Force max component initial, final = 1.50337 0.340914 Final line search alpha, max atom move = 5.19678e-08 1.77166e-08 Iterations, force evaluations = 55 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14707 | 0.14707 | 0.14707 | 0.0 | 73.25 Neigh | 0.029929 | 0.029929 | 0.029929 | 0.0 | 14.91 Comm | 0.0036607 | 0.0036607 | 0.0036607 | 0.0 | 1.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.04 Other | | 0.02002 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19928 -668.46686 -668.46686 -117.10311 -302.24385 111.89262 -160.95811 -668.46686 0 19931 -668.46692 -668.46692 100.93176 24.693191 194.87004 83.232034 -668.46692 0 Loop time of 0.0355361 on 1 procs for 3 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.466860175 -668.466920948 -668.466920948 Force two-norm initial, final = 0.409805 0.259344 Force max component initial, final = 0.330389 0.212984 Final line search alpha, max atom move = 1.79107e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033146 | 0.033146 | 0.033146 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.001839 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19931 -668.37711 -668.37711 368.727 149.21523 199.0713 757.89446 -668.37711 0 19933 -668.37712 -668.37712 54.353995 -133.87932 -90.730692 387.672 -668.37712 0 Loop time of 0.0376501 on 1 procs for 2 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.377114537 -668.377118052 -668.377118052 Force two-norm initial, final = 0.884201 0.482356 Force max component initial, final = 0.828405 0.423754 Final line search alpha, max atom move = 4.50107e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033683 | 0.033683 | 0.033683 | 0.0 | 89.46 Neigh | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 3.81 Comm | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.001863 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19933 -668.29614 -668.29614 369.11239 84.02081 -70.108713 1093.4251 -668.29614 0 19934 -668.29614 -668.29614 369.11239 84.02081 -70.108713 1093.4251 -668.29614 0 Loop time of 0.0520871 on 1 procs for 1 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.296138731 -668.296138731 -668.296138731 Force two-norm initial, final = 1.26416 1.26416 Force max component initial, final = 1.19529 1.19529 Final line search alpha, max atom move = 3.98931e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047781 | 0.047781 | 0.047781 | 0.0 | 91.73 Neigh | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 2.16 Comm | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Other | | 0.00238 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19934 -668.22805 -668.22805 656.53859 272.91928 -42.453452 1739.1499 -668.22805 0 19963 -668.24621 -668.24621 44.775583 -194.8174 36.111513 293.03264 -668.24621 0 Loop time of 0.146414 on 1 procs for 29 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.228047153 -668.246205336 -668.246205336 Force two-norm initial, final = 2.01932 0.401356 Force max component initial, final = 1.90117 0.320241 Final line search alpha, max atom move = 5.94513e-08 1.90388e-08 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045046 | 0.045046 | 0.045046 | 0.0 | 30.77 Neigh | 0.077567 | 0.077567 | 0.077567 | 0.0 | 52.98 Comm | 0.0029643 | 0.0029643 | 0.0029643 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.04 Other | | 0.02078 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 44 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19963 -668.20256 -668.20256 258.16437 -76.335433 67.15817 783.67036 -668.20256 0 20000 -668.20964 -668.20964 -227.52542 -621.69333 -251.78111 190.89818 -668.20964 0 20014 -668.21006 -668.21006 36.623723 38.614819 39.003155 32.253197 -668.21006 0 Loop time of 0.195271 on 1 procs for 51 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.202556035 -668.210061478 -668.210061478 Force two-norm initial, final = 0.89435 0.0875705 Force max component initial, final = 0.857076 0.0426714 Final line search alpha, max atom move = 1.0402e-06 4.43868e-08 Iterations, force evaluations = 51 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11873 | 0.11873 | 0.11873 | 0.0 | 60.80 Neigh | 0.066582 | 0.066582 | 0.066582 | 0.0 | 34.10 Comm | 0.0034933 | 0.0034933 | 0.0034933 | 0.0 | 1.79 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.04 Other | | 0.006366 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20014 -668.18483 -668.18483 171.84076 100.0899 60.891113 354.54125 -668.18483 0 20015 -668.18483 -668.18483 171.84076 100.0899 60.891113 354.54125 -668.18483 0 Loop time of 0.046093 on 1 procs for 1 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.184829451 -668.184829451 -668.184829451 Force two-norm initial, final = 0.423223 0.423223 Force max component initial, final = 0.387853 0.387853 Final line search alpha, max atom move = 4.91771e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042898 | 0.042898 | 0.042898 | 0.0 | 93.07 Neigh | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 2.37 Comm | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Other | | 0.001536 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20015 -668.17471 -668.17471 239.514 132.65723 65.080468 520.80429 -668.17471 0 20016 -668.17471 -668.17471 239.514 132.65723 65.080468 520.80429 -668.17471 0 Loop time of 0.0331771 on 1 procs for 1 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.174706933 -668.174706933 -668.174706933 Force two-norm initial, final = 0.610112 0.610112 Force max component initial, final = 0.569737 0.569737 Final line search alpha, max atom move = 3.34777e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029472 | 0.029472 | 0.029472 | 0.0 | 88.83 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 3.46 Comm | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.001896 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20016 -668.18052 -668.18052 249.35648 161.99934 52.258973 533.81113 -668.18052 0 20017 -668.18052 -668.18052 249.35648 161.99934 52.258973 533.81113 -668.18052 0 Loop time of 0.0439489 on 1 procs for 1 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.180520204 -668.180520204 -668.180520204 Force two-norm initial, final = 0.628384 0.628384 Force max component initial, final = 0.583966 0.583966 Final line search alpha, max atom move = 1.6331e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041578 | 0.041578 | 0.041578 | 0.0 | 94.60 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 1.54 Comm | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Other | | 0.001221 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20017 -668.2017 -668.2017 191.64201 174.74332 21.381798 378.8009 -668.2017 0 20018 -668.2017 -668.2017 191.64201 174.74332 21.381798 378.8009 -668.2017 0 Loop time of 0.030694 on 1 procs for 1 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.201698377 -668.201698377 -668.201698377 Force two-norm initial, final = 0.465006 0.465006 Force max component initial, final = 0.414392 0.414392 Final line search alpha, max atom move = 4.60277e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028418 | 0.028418 | 0.028418 | 0.0 | 92.58 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 2.32 Comm | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.03 Other | | 0.001129 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20018 -668.23654 -668.23654 50.599404 130.47428 -25.304196 46.628128 -668.23654 0 20019 -668.23654 -668.23654 50.599404 130.47428 -25.304196 46.628128 -668.23654 0 Loop time of 0.0258019 on 1 procs for 1 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.236537655 -668.236537655 -668.236537655 Force two-norm initial, final = 0.167881 0.167881 Force max component initial, final = 0.142733 0.142733 Final line search alpha, max atom move = 2.67261e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024341 | 0.024341 | 0.024341 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.04 Other | | 0.001061 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20019 -668.28296 -668.28296 -182.80109 -4.7319489 -82.310179 -461.36115 -668.28296 0 20039 -668.28545 -668.28545 75.931271 81.809807 74.095353 71.888653 -668.28545 0 Loop time of 0.0582089 on 1 procs for 20 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.282963415 -668.285449234 -668.285449234 Force two-norm initial, final = 0.555047 0.155035 Force max component initial, final = 0.504709 0.0894733 Final line search alpha, max atom move = 2.66915e-07 2.38818e-08 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031126 | 0.031126 | 0.031126 | 0.0 | 53.47 Neigh | 0.022262 | 0.022262 | 0.022262 | 0.0 | 38.25 Comm | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.07 Other | | 0.003014 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20039 -668.34668 -668.34668 -231.01769 -130.2393 22.064522 -584.87831 -668.34668 0 20048 -668.3482 -668.3482 -188.19351 -178.77529 -509.03923 123.23398 -668.3482 0 Loop time of 0.032963 on 1 procs for 9 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.346680084 -668.348196775 -668.348196775 Force two-norm initial, final = 0.682678 0.612581 Force max component initial, final = 0.639703 0.556511 Final line search alpha, max atom move = 1.90886e-08 1.0623e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024326 | 0.024326 | 0.024326 | 0.0 | 73.80 Neigh | 0.0050995 | 0.0050995 | 0.0050995 | 0.0 | 15.47 Comm | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002398 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20048 -668.42102 -668.42102 -515.44885 -389.05772 -546.42774 -610.86108 -668.42102 0 20063 -668.42734 -668.42734 30.148323 -68.417508 113.27545 45.587022 -668.42734 0 Loop time of 0.035455 on 1 procs for 15 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 = -668.421021307 -668.427341685 -668.427341685 Force two-norm initial, final = 1.03972 0.18848 Force max component initial, final = 0.668079 0.123869 Final line search alpha, max atom move = 3.07961e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027048 | 0.027048 | 0.027048 | 0.0 | 76.29 Neigh | 0.0046289 | 0.0046289 | 0.0046289 | 0.0 | 13.06 Comm | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.11 Other | | 0.002595 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 9 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20063 -668.51221 -668.51221 -246.20845 -139.72848 98.572493 -697.46936 -668.51221 0 20073 -668.5168 -668.5168 206.69605 217.68804 268.34308 134.05702 -668.5168 0 Loop time of 0.0363212 on 1 procs for 10 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.512211508 -668.516803117 -668.516803117 Force two-norm initial, final = 0.850251 0.43281 Force max component initial, final = 0.762558 0.293285 Final line search alpha, max atom move = 4.54359e-08 1.33257e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026997 | 0.026997 | 0.026997 | 0.0 | 74.33 Neigh | 0.0051496 | 0.0051496 | 0.0051496 | 0.0 | 14.18 Comm | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.12 Other | | 0.002886 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20073 -668.60484 -668.60484 2.5888858 313.25288 265.03551 -570.52173 -668.60484 0 20079 -668.61209 -668.61209 172.19871 238.10554 41.826997 236.66359 -668.61209 0 Loop time of 0.0315289 on 1 procs for 6 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 = -668.604842822 -668.612093153 -668.612093153 Force two-norm initial, final = 0.841477 0.419275 Force max component initial, final = 0.623619 0.260181 Final line search alpha, max atom move = 3.70185e-08 9.63153e-09 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023563 | 0.023563 | 0.023563 | 0.0 | 74.74 Neigh | 0.0043328 | 0.0043328 | 0.0043328 | 0.0 | 13.74 Comm | 0.001061 | 0.001061 | 0.001061 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.002549 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20079 -668.7001 -668.7001 -12.340324 395.32242 32.572988 -464.91637 -668.7001 0 20100 -668.71113 -668.71113 -142.40135 -285.17532 -20.131885 -121.89685 -668.71113 0 20107 -668.71222 -668.71222 547.82978 582.01392 513.89231 547.58312 -668.71222 0 Loop time of 0.0623438 on 1 procs for 28 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.700099259 -668.712219702 -668.712219702 Force two-norm initial, final = 0.712674 1.04033 Force max component initial, final = 0.50809 0.635664 Final line search alpha, max atom move = 8.39375e-09 5.33561e-09 Iterations, force evaluations = 28 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047502 | 0.047502 | 0.047502 | 0.0 | 76.19 Neigh | 0.0076458 | 0.0076458 | 0.0076458 | 0.0 | 12.26 Comm | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 3.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.11 Other | | 0.005075 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20107 -668.79691 -668.79691 308.89365 642.40655 488.22356 -203.94916 -668.79691 0 20118 -668.79891 -668.79891 81.802327 48.63935 52.990849 143.77678 -668.79891 0 Loop time of 0.034076 on 1 procs for 11 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 = -668.796908855 -668.798911701 -668.798911701 Force two-norm initial, final = 0.932631 0.195526 Force max component initial, final = 0.701794 0.157133 Final line search alpha, max atom move = 1.59348e-07 2.50388e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024656 | 0.024656 | 0.024656 | 0.0 | 72.36 Neigh | 0.0057609 | 0.0057609 | 0.0057609 | 0.0 | 16.91 Comm | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002475 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20118 -668.87155 -668.87155 -210.424 -52.348725 19.533168 -598.45644 -668.87155 0 20131 -668.87454 -668.87454 145.62085 75.347 86.665279 274.85028 -668.87454 0 Loop time of 0.034472 on 1 procs for 13 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 = -668.871549437 -668.874538514 -668.874538514 Force two-norm initial, final = 0.691033 0.342843 Force max component initial, final = 0.653802 0.300342 Final line search alpha, max atom move = 6.35058e-08 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024526 | 0.024526 | 0.024526 | 0.0 | 71.15 Neigh | 0.0065181 | 0.0065181 | 0.0065181 | 0.0 | 18.91 Comm | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002234 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20131 -668.93309 -668.93309 -167.97462 -153.65708 68.208189 -418.47498 -668.93309 0 20147 -668.9377 -668.9377 369.66226 224.90324 319.17975 564.90378 -668.9377 0 Loop time of 0.0351861 on 1 procs for 16 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 = -668.933086773 -668.937695554 -668.937695554 Force two-norm initial, final = 0.538599 0.766959 Force max component initial, final = 0.457088 0.617134 Final line search alpha, max atom move = 1.21086e-08 7.47263e-09 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026144 | 0.026144 | 0.026144 | 0.0 | 74.30 Neigh | 0.005444 | 0.005444 | 0.005444 | 0.0 | 15.47 Comm | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.002403 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20147 -668.98038 -668.98038 94.86928 -44.179485 353.26863 -24.481302 -668.98038 0 20151 -668.98051 -668.98051 -2.2178842 31.571643 -84.941644 46.716349 -668.98051 0 Loop time of 0.019757 on 1 procs for 4 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.980378417 -668.980513234 -668.980513234 Force two-norm initial, final = 0.415015 0.180859 Force max component initial, final = 0.385754 0.0927315 Final line search alpha, max atom move = 2.20591e-07 2.04557e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017016 | 0.017016 | 0.017016 | 0.0 | 86.13 Neigh | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 3.73 Comm | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.07 Other | | 0.001446 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20151 -668.99868 -668.99868 -184.3456 -218.81858 9.6322285 -343.85046 -668.99868 0 20182 -669.00802 -669.00802 651.44382 312.68103 996.73276 644.91766 -669.00802 0 Loop time of 0.102271 on 1 procs for 31 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.99867727 -669.008024703 -669.008024703 Force two-norm initial, final = 0.48252 1.34371 Force max component initial, final = 0.375482 1.08824 Final line search alpha, max atom move = 3.6976e-09 4.02386e-09 Iterations, force evaluations = 31 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068407 | 0.068407 | 0.068407 | 0.0 | 66.89 Neigh | 0.027791 | 0.027791 | 0.027791 | 0.0 | 27.17 Comm | 0.0020587 | 0.0020587 | 0.0020587 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.05 Other | | 0.003965 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20182 -669.00245 -669.00245 581.00105 113.67353 1151.969 477.36062 -669.00245 0 20196 -669.00437 -669.00437 282.83432 245.86416 293.49626 309.14253 -669.00437 0 Loop time of 0.0674188 on 1 procs for 14 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.002448432 -669.004374048 -669.004374048 Force two-norm initial, final = 1.37084 0.566268 Force max component initial, final = 1.25743 0.337504 Final line search alpha, max atom move = 2.82567e-08 9.53674e-09 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057895 | 0.057895 | 0.057895 | 0.0 | 85.87 Neigh | 0.0056236 | 0.0056236 | 0.0056236 | 0.0 | 8.34 Comm | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Other | | 0.002654 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20196 -668.97588 -668.97588 321.16056 114.60071 470.29358 378.5874 -668.97588 0 20199 -668.97588 -668.97588 285.00632 82.101179 431.26137 341.65641 -668.97588 0 Loop time of 0.054213 on 1 procs for 3 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.975876807 -668.975882354 -668.975882354 Force two-norm initial, final = 0.682582 0.620205 Force max component initial, final = 0.513403 0.470796 Final line search alpha, max atom move = 2.02566e-08 9.53674e-09 Iterations, force evaluations = 3 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048832 | 0.048832 | 0.048832 | 0.0 | 90.08 Neigh | 0.002429 | 0.002429 | 0.002429 | 0.0 | 4.48 Comm | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.04 Other | | 0.002083 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20199 -668.92814 -668.92814 415.49825 16.169221 596.01181 634.31371 -668.92814 0 20200 -668.92814 -668.92814 415.49825 16.169221 596.01181 634.31371 -668.92814 0 Loop time of 0.035285 on 1 procs for 1 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.928143702 -668.928143702 -668.928143702 Force two-norm initial, final = 0.958124 0.958124 Force max component initial, final = 0.692467 0.692467 Final line search alpha, max atom move = 6.88606e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032527 | 0.032527 | 0.032527 | 0.0 | 92.18 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 1.99 Comm | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Other | | 0.001497 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20200 -668.8664 -668.8664 623.53789 29.0165 723.06097 1118.5362 -668.8664 0 20211 -668.86958 -668.86958 -45.186581 -52.895373 18.073426 -100.7378 -668.86958 0 Loop time of 0.0806179 on 1 procs for 11 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.86639532 -668.869580369 -668.869580369 Force two-norm initial, final = 1.47695 0.168352 Force max component initial, final = 1.22108 0.109954 Final line search alpha, max atom move = 4.40117e-07 4.83924e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071794 | 0.071794 | 0.071794 | 0.0 | 89.05 Neigh | 0.0045209 | 0.0045209 | 0.0045209 | 0.0 | 5.61 Comm | 0.001214 | 0.001214 | 0.001214 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.05 Other | | 0.003052 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20211 -668.80487 -668.80487 211.93219 53.545124 89.434415 492.81703 -668.80487 0 20215 -668.80494 -668.80494 71.592479 99.68678 97.240885 17.849773 -668.80494 0 Loop time of 0.0410769 on 1 procs for 4 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.804872412 -668.804937866 -668.804937866 Force two-norm initial, final = 0.586372 0.253521 Force max component initial, final = 0.538156 0.108876 Final line search alpha, max atom move = 1.53728e-07 1.67372e-08 Iterations, force evaluations = 4 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01952 | 0.01952 | 0.01952 | 0.0 | 47.52 Neigh | 0.018878 | 0.018878 | 0.018878 | 0.0 | 45.96 Comm | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.001853 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20215 -668.74106 -668.74106 335.05143 207.41695 131.85655 665.88079 -668.74106 0 20216 -668.74106 -668.74106 335.05143 207.41695 131.85655 665.88079 -668.74106 0 Loop time of 0.041424 on 1 procs for 1 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.741063649 -668.741063649 -668.741063649 Force two-norm initial, final = 0.859137 0.859137 Force max component initial, final = 0.727181 0.727181 Final line search alpha, max atom move = 1.31147e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029714 | 0.029714 | 0.029714 | 0.0 | 71.73 Neigh | 0.0056889 | 0.0056889 | 0.0056889 | 0.0 | 13.73 Comm | 0.004492 | 0.004492 | 0.004492 | 0.0 | 10.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.06 Other | | 0.001504 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20216 -668.68371 -668.68371 559.3867 238.14805 147.72172 1292.2903 -668.68371 0 20236 -668.6989 -668.6989 77.915509 94.703527 98.931438 40.111562 -668.6989 0 Loop time of 0.0933249 on 1 procs for 20 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.683706248 -668.698901823 -668.698901823 Force two-norm initial, final = 1.53617 0.217483 Force max component initial, final = 1.41126 0.108099 Final line search alpha, max atom move = 1.76445e-07 1.90735e-08 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047847 | 0.047847 | 0.047847 | 0.0 | 51.27 Neigh | 0.026204 | 0.026204 | 0.026204 | 0.0 | 28.08 Comm | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.05 Other | | 0.0176 | | | 18.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20236 -668.65753 -668.65753 241.15507 57.931858 91.766486 573.76686 -668.65753 0 20237 -668.65753 -668.65753 241.15507 57.931858 91.766486 573.76686 -668.65753 0 Loop time of 0.0305331 on 1 procs for 1 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.657534679 -668.657534679 -668.657534679 Force two-norm initial, final = 0.683488 0.683488 Force max component initial, final = 0.626768 0.626768 Final line search alpha, max atom move = 1.52157e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027797 | 0.027797 | 0.027797 | 0.0 | 91.04 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 2.37 Comm | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.001481 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20237 -668.62715 -668.62715 375.78795 -12.312509 91.704239 1047.9721 -668.62715 0 20238 -668.62715 -668.62715 375.78795 -12.312509 91.704239 1047.9721 -668.62715 0 Loop time of 0.02896 on 1 procs for 1 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.627151758 -668.627151758 -668.627151758 Force two-norm initial, final = 1.19369 1.19369 Force max component initial, final = 1.14478 1.14478 Final line search alpha, max atom move = 8.33065e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026585 | 0.026585 | 0.026585 | 0.0 | 91.80 Neigh | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 2.33 Comm | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.06 Other | | 0.001232 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20238 -668.6089 -668.6089 501.87464 -54.581351 98.368021 1461.8373 -668.6089 0 20248 -668.61565 -668.61565 -185.27282 -197.56302 -191.11596 -167.13949 -668.61565 0 Loop time of 0.054847 on 1 procs for 10 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.60889724 -668.615653938 -668.615653938 Force two-norm initial, final = 1.64602 0.43597 Force max component initial, final = 1.59687 0.215926 Final line search alpha, max atom move = 5.72511e-08 1.2362e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029181 | 0.029181 | 0.029181 | 0.0 | 53.20 Neigh | 0.018928 | 0.018928 | 0.018928 | 0.0 | 34.51 Comm | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Other | | 0.005591 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20248 -668.61186 -668.61186 -69.606761 -175.85958 -182.67212 149.71142 -668.61186 0 20250 -668.61192 -668.61192 269.33536 257.86658 253.21139 296.9281 -668.61192 0 Loop time of 0.0440011 on 1 procs for 2 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.611859579 -668.611921659 -668.611921659 Force two-norm initial, final = 0.418664 0.576458 Force max component initial, final = 0.199618 0.324407 Final line search alpha, max atom move = 3.07405e-08 9.97242e-09 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040357 | 0.040357 | 0.040357 | 0.0 | 91.72 Neigh | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 3.54 Comm | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Other | | 0.001466 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20250 -668.62026 -668.62026 381.97204 344.17597 269.89617 531.84398 -668.62026 0 20251 -668.62026 -668.62026 381.97204 344.17597 269.89617 531.84398 -668.62026 0 Loop time of 0.0423322 on 1 procs for 1 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.620259771 -668.620259771 -668.620259771 Force two-norm initial, final = 0.804862 0.804862 Force max component initial, final = 0.581112 0.581112 Final line search alpha, max atom move = 1.64112e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030688 | 0.030688 | 0.030688 | 0.0 | 72.49 Neigh | 0.0089798 | 0.0089798 | 0.0089798 | 0.0 | 21.21 Comm | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.05 Other | | 0.00198 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20251 -668.64053 -668.64053 476.20108 468.43556 298.22505 661.94264 -668.64053 0 20252 -668.64053 -668.64053 476.20108 468.43556 298.22505 661.94264 -668.64053 0 Loop time of 0.0483119 on 1 procs for 1 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.640531686 -668.640531686 -668.640531686 Force two-norm initial, final = 0.993835 0.993835 Force max component initial, final = 0.723263 0.723263 Final line search alpha, max atom move = 6.59286e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045073 | 0.045073 | 0.045073 | 0.0 | 93.30 Neigh | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 1.96 Comm | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Other | | 0.001621 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20252 -668.67198 -668.67198 524.01712 574.36603 337.64263 660.0427 -668.67198 0 20280 -668.6818 -668.6818 567.52897 564.31494 624.75581 513.51617 -668.6818 0 Loop time of 0.140368 on 1 procs for 28 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.671981741 -668.681801879 -668.681801879 Force two-norm initial, final = 1.08128 1.07955 Force max component initial, final = 0.721187 0.682773 Final line search alpha, max atom move = 9.00336e-09 6.14725e-09 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11552 | 0.11552 | 0.11552 | 0.0 | 82.30 Neigh | 0.017189 | 0.017189 | 0.017189 | 0.0 | 12.25 Comm | 0.0026622 | 0.0026622 | 0.0026622 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.04 Other | | 0.004945 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20280 -668.72289 -668.72289 536.06683 582.39113 678.21124 347.59811 -668.72289 0 20295 -668.7229 -668.7229 487.04776 532.23924 626.62998 302.27406 -668.7229 0 Loop time of 0.11253 on 1 procs for 15 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.722885777 -668.722896432 -668.722896432 Force two-norm initial, final = 1.05449 0.964194 Force max component initial, final = 0.741055 0.684701 Final line search alpha, max atom move = 6.96417e-09 4.76837e-09 Iterations, force evaluations = 15 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10545 | 0.10545 | 0.10545 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.06 Other | | 0.005336 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20295 -668.77057 -668.77057 359.83436 424.67599 665.24886 -10.421778 -668.77057 0 20300 -668.77081 -668.77081 235.12927 239.1859 232.19936 234.00255 -668.77081 0 Loop time of 0.0397122 on 1 procs for 5 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.770565738 -668.770811309 -668.770811309 Force two-norm initial, final = 0.89276 0.498619 Force max component initial, final = 0.726904 0.261353 Final line search alpha, max atom move = 4.35926e-08 1.13931e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034138 | 0.034138 | 0.034138 | 0.0 | 85.96 Neigh | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 5.42 Comm | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002474 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20300 -668.82152 -668.82152 41.669039 60.331599 237.07711 -172.40159 -668.82152 0 20317 -668.82731 -668.82731 67.053164 25.021049 131.95857 44.179876 -668.82731 0 Loop time of 0.0475428 on 1 procs for 17 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 = -668.821515695 -668.827312405 -668.827312405 Force two-norm initial, final = 0.49335 0.164639 Force max component initial, final = 0.25906 0.144172 Final line search alpha, max atom move = 2.64593e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032607 | 0.032607 | 0.032607 | 0.0 | 68.58 Neigh | 0.0094049 | 0.0094049 | 0.0094049 | 0.0 | 19.78 Comm | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.003772 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20317 -668.88088 -668.88088 -136.26565 -94.311303 78.83613 -393.32177 -668.88088 0 20321 -668.88113 -668.88113 131.85663 101.29359 -10.44257 304.71888 -668.88113 0 Loop time of 0.025321 on 1 procs for 4 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 = -668.880877937 -668.881125691 -668.881125691 Force two-norm initial, final = 0.483497 0.390863 Force max component initial, final = 0.429752 0.333015 Final line search alpha, max atom move = 7.01835e-08 2.33722e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020733 | 0.020733 | 0.020733 | 0.0 | 81.88 Neigh | 0.00155 | 0.00155 | 0.00155 | 0.0 | 6.12 Comm | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.002241 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20321 -668.92687 -668.92687 -45.957354 63.389051 -113.63567 -87.625442 -668.92687 0 20330 -668.93048 -668.93048 108.70398 118.53143 53.586679 153.99383 -668.93048 0 Loop time of 0.0332539 on 1 procs for 9 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 = -668.926868319 -668.930480711 -668.930480711 Force two-norm initial, final = 0.34575 0.248147 Force max component initial, final = 0.124148 0.168237 Final line search alpha, max atom move = 9.7577e-08 1.6416e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025856 | 0.025856 | 0.025856 | 0.0 | 77.75 Neigh | 0.0034661 | 0.0034661 | 0.0034661 | 0.0 | 10.42 Comm | 0.001071 | 0.001071 | 0.001071 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002832 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20330 -668.96542 -668.96542 -33.060514 159.61537 -88.794545 -170.00236 -668.96542 0 20332 -668.96559 -668.96559 156.58811 161.34724 145.78321 162.63387 -668.96559 0 Loop time of 0.0209191 on 1 procs for 2 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.965419277 -668.965587711 -668.965587711 Force two-norm initial, final = 0.311984 0.33314 Force max component initial, final = 0.18571 0.177669 Final line search alpha, max atom move = 1.04359e-07 1.85414e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017271 | 0.017271 | 0.017271 | 0.0 | 82.56 Neigh | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 5.25 Comm | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001899 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20332 -668.98207 -668.98207 71.820621 254.18613 5.9871833 -44.711454 -668.98207 0 20343 -668.98462 -668.98462 40.347315 22.454209 26.274212 72.313525 -668.98462 0 Loop time of 0.0405381 on 1 procs for 11 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 = -668.982070214 -668.984621016 -668.984621016 Force two-norm initial, final = 0.341585 0.126019 Force max component initial, final = 0.277652 0.0789957 Final line search alpha, max atom move = 5.50081e-07 4.3454e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030366 | 0.030366 | 0.030366 | 0.0 | 74.91 Neigh | 0.0053988 | 0.0053988 | 0.0053988 | 0.0 | 13.32 Comm | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.10 Other | | 0.003399 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20343 -668.97937 -668.97937 36.923824 179.68835 -79.154723 10.237842 -668.97937 0 20347 -668.97949 -668.97949 111.15997 115.04351 110.4252 108.01119 -668.97949 0 Loop time of 0.0211399 on 1 procs for 4 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 = -668.979373893 -668.979488154 -668.979488154 Force two-norm initial, final = 0.235484 0.2312 Force max component initial, final = 0.196271 0.125645 Final line search alpha, max atom move = 2.15078e-07 2.70234e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018552 | 0.018552 | 0.018552 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001951 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20347 -668.95033 -668.95033 192.90638 307.80697 61.869781 209.04239 -668.95033 0 20348 -668.95033 -668.95033 192.90638 307.80697 61.869781 209.04239 -668.95033 0 Loop time of 0.0188861 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 = -668.950327685 -668.950327685 -668.950327685 Force two-norm initial, final = 0.431058 0.431058 Force max component initial, final = 0.336203 0.336203 Final line search alpha, max atom move = 5.67321e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016768 | 0.016768 | 0.016768 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001617 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20348 -668.89848 -668.89848 333.86637 481.62897 62.685719 457.28442 -668.89848 0 20349 -668.89848 -668.89848 333.86637 481.62897 62.685719 457.28442 -668.89848 0 Loop time of 0.0242419 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 = -668.898480699 -668.898480699 -668.898480699 Force two-norm initial, final = 0.765912 0.765912 Force max component initial, final = 0.52606 0.52606 Final line search alpha, max atom move = 1.81286e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020113 | 0.020113 | 0.020113 | 0.0 | 82.97 Neigh | 0.001128 | 0.001128 | 0.001128 | 0.0 | 4.65 Comm | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002256 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20349 -668.82651 -668.82651 491.63688 564.76977 89.561571 820.5793 -668.82651 0 20350 -668.82651 -668.82651 491.63688 564.76977 89.561571 820.5793 -668.82651 0 Loop time of 0.021724 on 1 procs for 1 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.826510881 -668.826510881 -668.826510881 Force two-norm initial, final = 1.16574 1.16574 Force max component initial, final = 0.89628 0.89628 Final line search alpha, max atom move = 5.32018e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018186 | 0.018186 | 0.018186 | 0.0 | 83.71 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 4.83 Comm | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001837 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20350 -668.73683 -668.73683 630.89266 505.91263 118.9101 1267.8552 -668.73683 0 20351 -668.73683 -668.73683 630.89266 505.91263 118.9101 1267.8552 -668.73683 0 Loop time of 0.026377 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 = -668.736829096 -668.736829096 -668.736829096 Force two-norm initial, final = 1.61867 1.61867 Force max component initial, final = 1.38482 1.38482 Final line search alpha, max atom move = 3.44332e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022149 | 0.022149 | 0.022149 | 0.0 | 83.97 Neigh | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 3.89 Comm | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002405 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20351 -668.63145 -668.63145 747.30273 313.87127 138.07983 1789.9571 -668.63145 0 20367 -668.65761 -668.65761 78.211619 -4.1777415 -28.542825 267.35542 -668.65761 0 Loop time of 0.0423932 on 1 procs for 16 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.631446702 -668.657608696 -668.657608696 Force two-norm initial, final = 2.16695 0.303011 Force max component initial, final = 1.95509 0.291945 Final line search alpha, max atom move = 1.30665e-07 3.8147e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028857 | 0.028857 | 0.028857 | 0.0 | 68.07 Neigh | 0.0088782 | 0.0088782 | 0.0088782 | 0.0 | 20.94 Comm | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002993 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20367 -668.55486 -668.55486 179.88335 -215.51935 -32.866173 788.03557 -668.55486 0 20370 -668.55499 -668.55499 207.71492 122.60677 173.84378 326.69422 -668.55499 0 Loop time of 0.023103 on 1 procs for 3 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.554855026 -668.554987277 -668.554987277 Force two-norm initial, final = 0.934217 0.504162 Force max component initial, final = 0.861062 0.356852 Final line search alpha, max atom move = 3.49412e-08 1.24688e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018243 | 0.018243 | 0.018243 | 0.0 | 78.96 Neigh | 0.0022089 | 0.0022089 | 0.0022089 | 0.0 | 9.56 Comm | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001902 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20370 -668.4466 -668.4466 381.27089 22.335619 167.52397 953.95307 -668.4466 0 20400 -668.46078 -668.46078 18.876068 47.56938 5.194388 3.8644353 -668.46078 0 20401 -668.46078 -668.46078 18.876068 47.56938 5.194388 3.8644353 -668.46078 0 Loop time of 0.116288 on 1 procs for 31 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.446604019 -668.460775443 -668.460775443 Force two-norm initial, final = 1.18292 0.0952533 Force max component initial, final = 1.04235 0.0520034 Final line search alpha, max atom move = 7.33547e-07 3.8147e-08 Iterations, force evaluations = 31 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069719 | 0.069719 | 0.069719 | 0.0 | 59.95 Neigh | 0.03789 | 0.03789 | 0.03789 | 0.0 | 32.58 Comm | 0.003057 | 0.003057 | 0.003057 | 0.0 | 2.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.06 Other | | 0.005527 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 42 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20401 -668.50446 -668.50446 -80.760497 57.794701 90.485466 -390.56166 -668.50446 0 20413 -668.50559 -668.50559 119.6975 198.88716 18.066572 142.13876 -668.50559 0 Loop time of 0.0716519 on 1 procs for 12 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.504459718 -668.505588138 -668.505588138 Force two-norm initial, final = 0.459357 0.270719 Force max component initial, final = 0.42689 0.217362 Final line search alpha, max atom move = 1.4013e-07 3.0459e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060498 | 0.060498 | 0.060498 | 0.0 | 84.43 Neigh | 0.0066259 | 0.0066259 | 0.0066259 | 0.0 | 9.25 Comm | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.04 Other | | 0.003147 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20413 -668.41636 -668.41636 371.91546 320.43899 -0.31280806 795.6202 -668.41636 0 20416 -668.41642 -668.41642 186.04745 206.87471 197.38775 153.87991 -668.41642 0 Loop time of 0.0599511 on 1 procs for 3 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.416356491 -668.416418935 -668.416418935 Force two-norm initial, final = 0.966528 0.424487 Force max component initial, final = 0.869524 0.226111 Final line search alpha, max atom move = 5.48118e-08 1.23935e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053757 | 0.053757 | 0.053757 | 0.0 | 89.67 Neigh | 0.0028126 | 0.0028126 | 0.0028126 | 0.0 | 4.69 Comm | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.002405 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20416 -668.33535 -668.33535 463.6929 392.04776 175.53871 823.49224 -668.33535 0 20417 -668.33535 -668.33535 463.6929 392.04776 175.53871 823.49224 -668.33535 0 Loop time of 0.0591419 on 1 procs for 1 steps with 116 atoms 33.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.335347872 -668.335347872 -668.335347872 Force two-norm initial, final = 1.11766 1.11766 Force max component initial, final = 0.900052 0.900052 Final line search alpha, max atom move = 5.29788e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055387 | 0.055387 | 0.055387 | 0.0 | 93.65 Neigh | 0.001106 | 0.001106 | 0.001106 | 0.0 | 1.87 Comm | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Other | | 0.001921 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20417 -668.26669 -668.26669 698.24263 523.27383 148.21506 1423.239 -668.26669 0 20455 -668.28999 -668.28999 34.384027 77.977459 -32.744386 57.919007 -668.28999 0 Loop time of 0.135875 on 1 procs for 38 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.266688582 -668.289994409 -668.289994409 Force two-norm initial, final = 1.79359 0.1969 Force max component initial, final = 1.55556 0.0852688 Final line search alpha, max atom move = 2.3422e-07 1.99716e-08 Iterations, force evaluations = 38 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085299 | 0.085299 | 0.085299 | 0.0 | 62.78 Neigh | 0.028209 | 0.028209 | 0.028209 | 0.0 | 20.76 Comm | 0.0037394 | 0.0037394 | 0.0037394 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.05 Other | | 0.01855 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 54 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20455 -668.24714 -668.24714 194.09597 142.41099 -51.524287 491.40119 -668.24714 0 20482 -668.24975 -668.24975 174.23733 107.96587 243.98365 170.76246 -668.24975 0 Loop time of 0.066097 on 1 procs for 27 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 = -668.247142545 -668.249750524 -668.249750524 Force two-norm initial, final = 0.591605 0.353425 Force max component initial, final = 0.537377 0.266893 Final line search alpha, max atom move = 7.14648e-08 1.90735e-08 Iterations, force evaluations = 27 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047371 | 0.047371 | 0.047371 | 0.0 | 71.67 Neigh | 0.010809 | 0.010809 | 0.010809 | 0.0 | 16.35 Comm | 0.0023167 | 0.0023167 | 0.0023167 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.10 Other | | 0.005531 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20482 -668.22317 -668.22317 271.60949 123.2253 228.13912 463.46406 -668.22317 0 20485 -668.22317 -668.22317 210.43139 67.49424 168.14609 395.65383 -668.22317 0 Loop time of 0.028192 on 1 procs for 3 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 = -668.223165881 -668.223173816 -668.223173816 Force two-norm initial, final = 0.589603 0.486667 Force max component initial, final = 0.506873 0.432715 Final line search alpha, max atom move = 4.40786e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021737 | 0.021737 | 0.021737 | 0.0 | 77.10 Neigh | 0.0031064 | 0.0031064 | 0.0031064 | 0.0 | 11.02 Comm | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002415 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20485 -668.21305 -668.21305 267.43148 81.233817 156.87566 564.18495 -668.21305 0 20486 -668.21305 -668.21305 267.43148 81.233817 156.87566 564.18495 -668.21305 0 Loop time of 0.0240009 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 = -668.213054128 -668.213054128 -668.213054128 Force two-norm initial, final = 0.659567 0.659567 Force max component initial, final = 0.617041 0.617041 Final line search alpha, max atom move = 1.54556e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019901 | 0.019901 | 0.019901 | 0.0 | 82.92 Neigh | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 4.55 Comm | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.08 Other | | 0.002279 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20486 -668.22028 -668.22028 293.89577 122.38498 153.11364 606.18868 -668.22028 0 20487 -668.22028 -668.22028 293.89577 122.38498 153.11364 606.18868 -668.22028 0 Loop time of 0.0221212 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 = -668.220275079 -668.220275079 -668.220275079 Force two-norm initial, final = 0.708263 0.708263 Force max component initial, final = 0.66298 0.66298 Final line search alpha, max atom move = 1.43847e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018378 | 0.018378 | 0.018378 | 0.0 | 83.08 Neigh | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 4.87 Comm | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.13 Other | | 0.00198 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20487 -668.2442 -668.2442 278.6845 173.12095 155.2226 507.70997 -668.2442 0 20488 -668.2442 -668.2442 278.6845 173.12095 155.2226 507.70997 -668.2442 0 Loop time of 0.0214651 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 = -668.244200231 -668.244200231 -668.244200231 Force two-norm initial, final = 0.618374 0.618374 Force max component initial, final = 0.555275 0.555275 Final line search alpha, max atom move = 1.71748e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018152 | 0.018152 | 0.018152 | 0.0 | 84.57 Neigh | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 3.20 Comm | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.001995 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20488 -668.28276 -668.28276 193.8585 179.37057 158.51549 243.68945 -668.28276 0 20489 -668.28276 -668.28276 193.8585 179.37057 158.51549 243.68945 -668.28276 0 Loop time of 0.0230711 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 = -668.282760693 -668.282760693 -668.282760693 Force two-norm initial, final = 0.386968 0.386968 Force max component initial, final = 0.26652 0.26652 Final line search alpha, max atom move = 7.1565e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019054 | 0.019054 | 0.019054 | 0.0 | 82.59 Neigh | 0.001096 | 0.001096 | 0.001096 | 0.0 | 4.75 Comm | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.002197 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20489 -668.3332 -668.3332 18.300731 91.309654 159.19279 -195.60025 -668.3332 0 20500 -668.33519 -668.33519 -72.112576 43.242172 -90.53521 -169.04469 -668.33519 0 20504 -668.33524 -668.33524 26.983846 -12.46193 30.339772 63.073697 -668.33524 0 Loop time of 0.049021 on 1 procs for 15 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.333200156 -668.335244117 -668.335244117 Force two-norm initial, final = 0.366983 0.0971758 Force max component initial, final = 0.213925 0.0689902 Final line search alpha, max atom move = 1.15441e-06 7.96429e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032992 | 0.032992 | 0.032992 | 0.0 | 67.30 Neigh | 0.010481 | 0.010481 | 0.010481 | 0.0 | 21.38 Comm | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 3.70 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.003675 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20504 -668.39859 -668.39859 -229.8553 -190.23698 32.497369 -531.8263 -668.39859 0 20512 -668.40003 -668.40003 -139.10177 -92.45285 -102.84795 -222.0045 -668.40003 0 Loop time of 0.0324399 on 1 procs for 8 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 = -668.398592608 -668.400030224 -668.400030224 Force two-norm initial, final = 0.650478 0.298976 Force max component initial, final = 0.581607 0.242808 Final line search alpha, max atom move = 1.20267e-07 2.92016e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023199 | 0.023199 | 0.023199 | 0.0 | 71.51 Neigh | 0.0056164 | 0.0056164 | 0.0056164 | 0.0 | 17.31 Comm | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002467 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20512 -668.47333 -668.47333 -427.45818 -281.01053 -98.254499 -903.1095 -668.47333 0 20522 -668.47787 -668.47787 29.559821 60.548551 -55.331384 83.462297 -668.47787 0 Loop time of 0.039216 on 1 procs for 10 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 = -668.473330416 -668.477869022 -668.477869022 Force two-norm initial, final = 1.08185 0.180457 Force max component initial, final = 0.987573 0.0912835 Final line search alpha, max atom move = 2.70258e-07 2.46701e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028197 | 0.028197 | 0.028197 | 0.0 | 71.90 Neigh | 0.006532 | 0.006532 | 0.006532 | 0.0 | 16.66 Comm | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003069 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20522 -668.56135 -668.56135 -224.49989 -2.9725312 -49.07675 -621.4504 -668.56135 0 20532 -668.5658 -668.5658 163.44062 127.75183 40.313378 322.25666 -668.5658 0 Loop time of 0.0380189 on 1 procs for 10 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.561349433 -668.565796012 -668.565796012 Force two-norm initial, final = 0.72762 0.40236 Force max component initial, final = 0.679393 0.352383 Final line search alpha, max atom move = 3.87491e-08 1.36545e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027514 | 0.027514 | 0.027514 | 0.0 | 72.37 Neigh | 0.0061734 | 0.0061734 | 0.0061734 | 0.0 | 16.24 Comm | 0.001271 | 0.001271 | 0.001271 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.003029 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20532 -668.65156 -668.65156 -32.977147 218.36599 38.482468 -355.7799 -668.65156 0 20534 -668.65181 -668.65181 167.49054 133.37823 142.19253 226.90086 -668.65181 0 Loop time of 0.023766 on 1 procs for 2 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 = -668.651556207 -668.651810603 -668.651810603 Force two-norm initial, final = 0.530829 0.422745 Force max component initial, final = 0.388865 0.248051 Final line search alpha, max atom move = 3.36993e-08 8.35916e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019859 | 0.019859 | 0.019859 | 0.0 | 83.56 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 4.50 Comm | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.002119 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20534 -668.72861 -668.72861 -8.4291978 252.48082 125.0304 -402.79881 -668.72861 0 20541 -668.73977 -668.73977 52.501532 49.814094 -57.812235 165.50274 -668.73977 0 Loop time of 0.0283179 on 1 procs for 7 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.728614112 -668.739770433 -668.739770433 Force two-norm initial, final = 0.700486 0.296146 Force max component initial, final = 0.440221 0.180927 Final line search alpha, max atom move = 7.74442e-08 1.40118e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021378 | 0.021378 | 0.021378 | 0.0 | 75.49 Neigh | 0.0038989 | 0.0038989 | 0.0038989 | 0.0 | 13.77 Comm | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002075 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20541 -668.81091 -668.81091 -171.37418 75.966149 -102.4984 -487.59029 -668.81091 0 20554 -668.82077 -668.82077 157.2424 72.858536 308.87286 89.995799 -668.82077 0 Loop time of 0.044956 on 1 procs for 13 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 = -668.810909073 -668.820772644 -668.820772644 Force two-norm initial, final = 0.636536 0.402944 Force max component initial, final = 0.532815 0.337496 Final line search alpha, max atom move = 5.65146e-08 1.90735e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031919 | 0.031919 | 0.031919 | 0.0 | 71.00 Neigh | 0.008009 | 0.008009 | 0.008009 | 0.0 | 17.82 Comm | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003457 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20554 -668.88324 -668.88324 -117.7267 -39.774861 258.10235 -571.50759 -668.88324 0 20594 -668.89594 -668.89594 59.251295 -43.008374 -42.69262 263.45488 -668.89594 0 Loop time of 0.0972199 on 1 procs for 40 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.883242517 -668.895940512 -668.895940512 Force two-norm initial, final = 0.723062 0.32869 Force max component initial, final = 0.624365 0.287942 Final line search alpha, max atom move = 6.62408e-08 1.90735e-08 Iterations, force evaluations = 40 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060595 | 0.060595 | 0.060595 | 0.0 | 62.33 Neigh | 0.026433 | 0.026433 | 0.026433 | 0.0 | 27.19 Comm | 0.0035963 | 0.0035963 | 0.0035963 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.07 Other | | 0.006529 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 53 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20594 -668.94692 -668.94692 -223.09028 -240.39764 -65.569941 -363.30327 -668.94692 0 20600 -668.94842 -668.94842 276.65543 357.89666 239.64185 232.42777 -668.94842 0 20601 -668.94842 -668.94842 276.65543 357.89666 239.64185 232.42777 -668.94842 0 Loop time of 0.0309689 on 1 procs for 7 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 = -668.946915158 -668.948416339 -668.948416339 Force two-norm initial, final = 0.513318 0.542083 Force max component initial, final = 0.396818 0.390882 Final line search alpha, max atom move = 2.03984e-08 7.97335e-09 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02519 | 0.02519 | 0.02519 | 0.0 | 81.34 Neigh | 0.0021908 | 0.0021908 | 0.0021908 | 0.0 | 7.07 Comm | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 2.92 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.12 Other | | 0.002626 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20601 -668.97816 -668.97816 59.501157 146.43351 274.01336 -241.9434 -668.97816 0 20606 -668.97832 -668.97832 132.67539 178.64362 204.52101 14.861541 -668.97832 0 Loop time of 0.0276361 on 1 procs for 5 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 = -668.978156788 -668.978319417 -668.978319417 Force two-norm initial, final = 0.461711 0.340121 Force max component initial, final = 0.29923 0.223316 Final line search alpha, max atom move = 8.54104e-08 1.90735e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021644 | 0.021644 | 0.021644 | 0.0 | 78.32 Neigh | 0.0028846 | 0.0028846 | 0.0028846 | 0.0 | 10.44 Comm | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.00223 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20606 -668.98393 -668.98393 15.778462 3.0037909 304.08984 -259.75825 -668.98393 0 20616 -668.98675 -668.98675 154.96256 140.23375 120.43405 204.21989 -668.98675 0 Loop time of 0.084631 on 1 procs for 10 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.983933481 -668.98674859 -668.98674859 Force two-norm initial, final = 0.480389 0.324784 Force max component initial, final = 0.332064 0.223049 Final line search alpha, max atom move = 8.30129e-08 1.85159e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057318 | 0.057318 | 0.057318 | 0.0 | 67.73 Neigh | 0.022812 | 0.022812 | 0.022812 | 0.0 | 26.95 Comm | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.04 Other | | 0.003127 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20616 -668.96872 -668.96872 142.99653 10.94097 276.30376 141.74486 -668.96872 0 20617 -668.96872 -668.96872 142.99653 10.94097 276.30376 141.74486 -668.96872 0 Loop time of 0.0408731 on 1 procs for 1 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.968718703 -668.968718703 -668.968718703 Force two-norm initial, final = 0.368331 0.368331 Force max component initial, final = 0.301692 0.301692 Final line search alpha, max atom move = 6.32218e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038288 | 0.038288 | 0.038288 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.06 Other | | 0.001995 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20617 -668.92935 -668.92935 218.72816 -82.625458 450.69916 288.11076 -668.92935 0 20619 -668.92936 -668.92936 89.408789 -183.74661 299.08274 152.89024 -668.92936 0 Loop time of 0.0480719 on 1 procs for 2 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.929349469 -668.929358919 -668.929358919 Force two-norm initial, final = 0.625618 0.46568 Force max component initial, final = 0.492111 0.326569 Final line search alpha, max atom move = 2.92029e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045772 | 0.045772 | 0.045772 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Other | | 0.001728 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20619 -668.87263 -668.87263 231.26689 -247.54235 454.43301 486.91002 -668.87263 0 20637 -668.87709 -668.87709 22.088025 45.555163 89.948349 -69.239436 -668.87709 0 Loop time of 0.0802572 on 1 procs for 18 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.872626431 -668.877086881 -668.877086881 Force two-norm initial, final = 0.843103 0.161704 Force max component initial, final = 0.531674 0.098211 Final line search alpha, max atom move = 3.88419e-07 3.8147e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067572 | 0.067572 | 0.067572 | 0.0 | 84.19 Neigh | 0.0079315 | 0.0079315 | 0.0079315 | 0.0 | 9.88 Comm | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.05 Other | | 0.003252 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20637 -668.81123 -668.81123 220.17238 56.12766 193.28713 411.10234 -668.81123 0 20639 -668.81124 -668.81124 159.32898 2.7464496 133.94117 341.29933 -668.81124 0 Loop time of 0.0378928 on 1 procs for 2 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.811229815 -668.811238179 -668.811238179 Force two-norm initial, final = 0.54793 0.45901 Force max component initial, final = 0.448946 0.37272 Final line search alpha, max atom move = 5.11737e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017505 | 0.017505 | 0.017505 | 0.0 | 46.20 Neigh | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 4.78 Comm | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Other | | 0.01789 | | | 47.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20639 -668.7399 -668.7399 405.13837 88.533266 183.96877 942.91309 -668.7399 0 20640 -668.7399 -668.7399 405.13837 88.533266 183.96877 942.91309 -668.7399 0 Loop time of 0.0317781 on 1 procs for 1 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.739897996 -668.739897996 -668.739897996 Force two-norm initial, final = 1.13226 1.13226 Force max component initial, final = 1.02973 1.02973 Final line search alpha, max atom move = 9.26137e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027766 | 0.027766 | 0.027766 | 0.0 | 87.37 Neigh | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 3.40 Comm | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.002186 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20640 -668.67042 -668.67042 650.10913 180.1389 185.12615 1585.0624 -668.67042 0 20650 -668.68316 -668.68316 -256.78456 -275.6431 -280.45928 -214.25129 -668.68316 0 Loop time of 0.0898731 on 1 procs for 10 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.670417496 -668.683159171 -668.683159171 Force two-norm initial, final = 1.85447 0.538422 Force max component initial, final = 1.73101 0.306474 Final line search alpha, max atom move = 4.03424e-08 1.23639e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065334 | 0.065334 | 0.065334 | 0.0 | 72.70 Neigh | 0.021045 | 0.021045 | 0.021045 | 0.0 | 23.42 Comm | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.04 Other | | 0.002283 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20650 -668.62949 -668.62949 -76.611402 -236.63543 -334.79491 341.59613 -668.62949 0 20652 -668.62952 -668.62952 296.45417 276.77535 253.25629 359.33087 -668.62952 0 Loop time of 0.0307441 on 1 procs for 2 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.629488295 -668.629522543 -668.629522543 Force two-norm initial, final = 0.629294 0.614602 Force max component initial, final = 0.373216 0.392466 Final line search alpha, max atom move = 2.62424e-08 1.02992e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026791 | 0.026791 | 0.026791 | 0.0 | 87.14 Neigh | 0.002059 | 0.002059 | 0.002059 | 0.0 | 6.70 Comm | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Other | | 0.001315 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20652 -668.58599 -668.58599 418.58536 219.56718 187.40564 848.78327 -668.58599 0 20653 -668.58599 -668.58599 418.58536 219.56718 187.40564 848.78327 -668.58599 0 Loop time of 0.0270228 on 1 procs for 1 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.585993023 -668.585993023 -668.585993023 Force two-norm initial, final = 1.02443 1.02443 Force max component initial, final = 0.92723 0.92723 Final line search alpha, max atom move = 1.02852e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024349 | 0.024349 | 0.024349 | 0.0 | 90.11 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 2.72 Comm | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.001401 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20653 -668.55455 -668.55455 512.03736 129.16716 132.15702 1274.7879 -668.55455 0 20654 -668.55455 -668.55455 512.03736 129.16716 132.15702 1274.7879 -668.55455 0 Loop time of 0.0371709 on 1 procs for 1 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.55454987 -668.55454987 -668.55454987 Force two-norm initial, final = 1.45361 1.45361 Force max component initial, final = 1.39261 1.39261 Final line search alpha, max atom move = 3.42406e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034171 | 0.034171 | 0.034171 | 0.0 | 91.93 Neigh | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 1.84 Comm | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.001698 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20654 -668.5363 -668.5363 607.15726 74.571594 102.49787 1644.4023 -668.5363 0 20692 -668.55312 -668.55312 137.90363 222.45875 25.342948 165.90918 -668.55312 0 Loop time of 0.165921 on 1 procs for 38 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.536304617 -668.553122341 -668.553122341 Force two-norm initial, final = 1.8492 0.307339 Force max component initial, final = 1.79638 0.243158 Final line search alpha, max atom move = 1.18453e-07 2.88028e-08 Iterations, force evaluations = 38 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11118 | 0.11118 | 0.11118 | 0.0 | 67.01 Neigh | 0.04629 | 0.04629 | 0.04629 | 0.0 | 27.90 Comm | 0.0026939 | 0.0026939 | 0.0026939 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.05 Other | | 0.005676 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20692 -668.55152 -668.55152 234.35385 248.28455 28.078439 426.69855 -668.55152 0 20700 -668.55188 -668.55188 83.617335 -27.709567 150.03421 128.52736 -668.55188 0 20714 -668.55212 -668.55212 4.9430957 79.465769 -52.800152 -11.836329 -668.55212 0 Loop time of 0.102555 on 1 procs for 22 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.551519746 -668.552117163 -668.552117163 Force two-norm initial, final = 0.543686 0.109982 Force max component initial, final = 0.466293 0.0868483 Final line search alpha, max atom move = 9.06955e-07 7.87674e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07923 | 0.07923 | 0.07923 | 0.0 | 77.26 Neigh | 0.017353 | 0.017353 | 0.017353 | 0.0 | 16.92 Comm | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 1.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.05 Other | | 0.004298 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20714 -668.56377 -668.56377 113.48442 180.07959 -9.4127215 169.7864 -668.56377 0 20716 -668.56377 -668.56377 -66.436731 -16.928802 -158.12787 -24.253523 -668.56377 0 Loop time of 0.030123 on 1 procs for 2 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.563765141 -668.563771281 -668.563771281 Force two-norm initial, final = 0.274046 0.180981 Force max component initial, final = 0.19681 0.172831 Final line search alpha, max atom move = 2.14315e-07 3.70401e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0272 | 0.0272 | 0.0272 | 0.0 | 90.29 Neigh | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 3.43 Comm | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Other | | 0.001362 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20716 -668.58789 -668.58789 35.48069 124.32231 -80.06046 62.180214 -668.58789 0 20717 -668.58789 -668.58789 35.48069 124.32231 -80.06046 62.180214 -668.58789 0 Loop time of 0.0347922 on 1 procs for 1 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.587888827 -668.587888827 -668.587888827 Force two-norm initial, final = 0.184518 0.184518 Force max component initial, final = 0.135882 0.135882 Final line search alpha, max atom move = 2.80737e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032543 | 0.032543 | 0.032543 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.06 Other | | 0.001693 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20717 -668.62342 -668.62342 90.588393 237.73381 17.797795 16.233574 -668.62342 0 20719 -668.62342 -668.62342 81.366018 225.97317 9.6278935 8.4969925 -668.62342 0 Loop time of 0.0427721 on 1 procs for 2 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.623420169 -668.62342101 -668.62342101 Force two-norm initial, final = 0.278079 0.265161 Force max component initial, final = 0.259838 0.246984 Final line search alpha, max atom move = 1.54451e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039986 | 0.039986 | 0.039986 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Other | | 0.002109 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20719 -668.66835 -668.66835 50.333792 238.63878 105.40557 -193.04298 -668.66835 0 20723 -668.66847 -668.66847 256.50831 355.43793 326.65069 87.436295 -668.66847 0 Loop time of 0.0592282 on 1 procs for 4 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.668349214 -668.668470454 -668.668470454 Force two-norm initial, final = 0.397589 0.562574 Force max component initial, final = 0.260828 0.388443 Final line search alpha, max atom move = 1.87937e-08 7.30029e-09 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051132 | 0.051132 | 0.051132 | 0.0 | 86.33 Neigh | 0.0044558 | 0.0044558 | 0.0044558 | 0.0 | 7.52 Comm | 0.001076 | 0.001076 | 0.001076 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.06 Other | | 0.002531 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20723 -668.72002 -668.72002 124.78975 242.70807 395.17726 -263.51606 -668.72002 0 20730 -668.72316 -668.72316 98.186279 -112.6216 25.732682 381.44775 -668.72316 0 Loop time of 0.0558901 on 1 procs for 7 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.720015489 -668.72316205 -668.72316205 Force two-norm initial, final = 0.655776 0.443217 Force max component initial, final = 0.431888 0.41705 Final line search alpha, max atom move = 3.39438e-08 1.41563e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048143 | 0.048143 | 0.048143 | 0.0 | 86.14 Neigh | 0.0047221 | 0.0047221 | 0.0047221 | 0.0 | 8.45 Comm | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Other | | 0.002023 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20730 -668.78041 -668.78041 -102.47862 -272.88813 40.040705 -74.588426 -668.78041 0 20737 -668.78263 -668.78263 747.80483 1138.8195 368.60407 735.99098 -668.78263 0 Loop time of 0.0549109 on 1 procs for 7 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.780406269 -668.782629358 -668.782629358 Force two-norm initial, final = 0.38859 1.53815 Force max component initial, final = 0.298228 1.24481 Final line search alpha, max atom move = 2.5008e-09 3.11303e-09 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039091 | 0.039091 | 0.039091 | 0.0 | 71.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013418 | 0.013418 | 0.013418 | 0.0 | 24.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.06 Other | | 0.002367 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20737 -668.84039 -668.84039 542.07967 1041.5828 323.96068 260.69549 -668.84039 0 20738 -668.84039 -668.84039 542.07967 1041.5828 323.96068 260.69549 -668.84039 0 Loop time of 0.0416911 on 1 procs for 1 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.840389844 -668.840389844 -668.840389844 Force two-norm initial, final = 1.24659 1.24659 Force max component initial, final = 1.13791 1.13791 Final line search alpha, max atom move = 4.19046e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018836 | 0.018836 | 0.018836 | 0.0 | 45.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 49.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.05 Other | | 0.001996 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20738 -668.89015 -668.89015 356.92434 1015.9646 225.5166 -170.70817 -668.89015 0 20741 -668.89068 -668.89068 296.82423 359.34874 258.52405 272.5999 -668.89068 0 Loop time of 0.0546899 on 1 procs for 3 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.890150568 -668.890675399 -668.890675399 Force two-norm initial, final = 1.20975 0.67576 Force max component initial, final = 1.10992 0.392418 Final line search alpha, max atom move = 2.46336e-08 9.66669e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050835 | 0.050835 | 0.050835 | 0.0 | 92.95 Neigh | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 1.90 Comm | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.002098 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20741 -668.92785 -668.92785 132.23562 365.58173 123.64195 -92.516828 -668.92785 0 20751 -668.93842 -668.93842 212.03601 226.85991 227.14099 182.10713 -668.93842 0 Loop time of 0.0816901 on 1 procs for 10 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.927854139 -668.938423166 -668.938423166 Force two-norm initial, final = 0.645114 0.443088 Force max component initial, final = 0.399397 0.248145 Final line search alpha, max atom move = 4.62493e-08 1.14765e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054509 | 0.054509 | 0.054509 | 0.0 | 66.73 Neigh | 0.0067871 | 0.0067871 | 0.0067871 | 0.0 | 8.31 Comm | 0.001364 | 0.001364 | 0.001364 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.05 Other | | 0.01899 | | | 23.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 15 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20751 -668.96206 -668.96206 82.831939 266.60085 85.5559 -103.66093 -668.96206 0 20752 -668.96206 -668.96206 82.831939 266.60085 85.5559 -103.66093 -668.96206 0 Loop time of 0.0303841 on 1 procs for 1 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.962063703 -668.962063703 -668.962063703 Force two-norm initial, final = 0.402555 0.402555 Force max component initial, final = 0.291227 0.291227 Final line search alpha, max atom move = 6.54936e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028341 | 0.028341 | 0.028341 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.001546 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20752 -668.96499 -668.96499 29.810092 350.09159 -16.048559 -244.61275 -668.96499 0 20770 -668.97195 -668.97195 71.251693 52.452935 98.768943 62.5332 -668.97195 0 Loop time of 0.0839548 on 1 procs for 18 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.964993598 -668.9719497 -668.9719497 Force two-norm initial, final = 0.532333 0.161775 Force max component initial, final = 0.382429 0.107894 Final line search alpha, max atom move = 3.38875e-07 3.65626e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05578 | 0.05578 | 0.05578 | 0.0 | 66.44 Neigh | 0.0082612 | 0.0082612 | 0.0082612 | 0.0 | 9.84 Comm | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.04 Other | | 0.01846 | | | 21.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20770 -668.95184 -668.95184 100.95028 181.85475 53.730046 67.266041 -668.95184 0 20771 -668.95184 -668.95184 100.95028 181.85475 53.730046 67.266041 -668.95184 0 Loop time of 0.030647 on 1 procs for 1 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.951839864 -668.951839864 -668.951839864 Force two-norm initial, final = 0.241081 0.241081 Force max component initial, final = 0.198629 0.198629 Final line search alpha, max atom move = 1.92051e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029005 | 0.029005 | 0.029005 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Other | | 0.001207 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20771 -668.90845 -668.90845 202.7157 310.77816 65.977929 231.39102 -668.90845 0 20772 -668.90845 -668.90845 202.7157 310.77816 65.977929 231.39102 -668.90845 0 Loop time of 0.0294819 on 1 procs for 1 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.908454452 -668.908454452 -668.908454452 Force two-norm initial, final = 0.468533 0.468533 Force max component initial, final = 0.339444 0.339444 Final line search alpha, max atom move = 5.61903e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027613 | 0.027613 | 0.027613 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Other | | 0.001395 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20772 -668.84435 -668.84435 339.29436 376.87394 113.34997 527.65917 -668.84435 0 20775 -668.84436 -668.84436 128.01448 161.52731 -70.467887 292.98402 -668.84436 0 Loop time of 0.052321 on 1 procs for 3 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.844349354 -668.844361715 -668.844361715 Force two-norm initial, final = 0.795718 0.505596 Force max component initial, final = 0.57633 0.32002 Final line search alpha, max atom move = 2.98005e-08 9.53674e-09 Iterations, force evaluations = 3 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031368 | 0.031368 | 0.031368 | 0.0 | 59.95 Neigh | 0.002115 | 0.002115 | 0.002115 | 0.0 | 4.04 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 32.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.06 Other | | 0.001959 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20775 -668.76225 -668.76225 262.1077 110.27954 -15.77546 691.81901 -668.76225 0 20776 -668.76225 -668.76225 262.1077 110.27954 -15.77546 691.81901 -668.76225 0 Loop time of 0.0331988 on 1 procs for 1 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.762246327 -668.762246327 -668.762246327 Force two-norm initial, final = 0.934812 0.934812 Force max component initial, final = 0.755689 0.755689 Final line search alpha, max atom move = 1.26199e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030033 | 0.030033 | 0.030033 | 0.0 | 90.47 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 2.05 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.001856 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20776 -668.6643 -668.6643 382.14646 -58.954973 26.824576 1178.5698 -668.6643 0 20778 -668.66439 -668.66439 216.5212 -191.06396 -110.64664 951.27421 -668.66439 0 Loop time of 0.0521431 on 1 procs for 2 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.66430384 -668.664391433 -668.664391433 Force two-norm initial, final = 1.49885 1.31197 Force max component initial, final = 1.28738 1.0391 Final line search alpha, max atom move = 4.58896e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018923 | 0.018923 | 0.018923 | 0.0 | 36.29 Neigh | 0.018313 | 0.018313 | 0.018313 | 0.0 | 35.12 Comm | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Other | | 0.01414 | | | 27.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20778 -668.55339 -668.55339 350.63283 -397.9518 -87.384869 1537.2352 -668.55339 0 20800 -668.59299 -668.59299 47.560175 65.912687 72.439109 4.3287285 -668.59299 0 20805 -668.59328 -668.59328 270.1702 334.37158 239.83949 236.29954 -668.59328 0 Loop time of 0.124225 on 1 procs for 27 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.553386938 -668.593275073 -668.593275073 Force two-norm initial, final = 2.01541 0.523248 Force max component initial, final = 1.67926 0.365532 Final line search alpha, max atom move = 2.18462e-08 7.98546e-09 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071503 | 0.071503 | 0.071503 | 0.0 | 57.56 Neigh | 0.029805 | 0.029805 | 0.029805 | 0.0 | 23.99 Comm | 0.0022643 | 0.0022643 | 0.0022643 | 0.0 | 1.82 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.05 Other | | 0.02057 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20805 -668.49603 -668.49603 446.33856 285.31056 229.81426 823.89084 -668.49603 0 20860 -668.49997 -668.49997 73.450943 98.664454 35.575411 86.112963 -668.49997 0 Loop time of 0.189906 on 1 procs for 55 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.496026559 -668.499972722 -668.499972722 Force two-norm initial, final = 1.0119 0.149961 Force max component initial, final = 0.900222 0.107837 Final line search alpha, max atom move = 4.61342e-07 4.97499e-08 Iterations, force evaluations = 55 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11095 | 0.11095 | 0.11095 | 0.0 | 58.42 Neigh | 0.055422 | 0.055422 | 0.055422 | 0.0 | 29.18 Comm | 0.016126 | 0.016126 | 0.016126 | 0.0 | 8.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.05 Other | | 0.007322 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 58 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20860 -668.54657 -668.54657 -31.410578 102.13873 137.17561 -333.54607 -668.54657 0 20862 -668.54668 -668.54668 119.13682 127.74011 133.9336 95.736733 -668.54668 0 Loop time of 0.0384309 on 1 procs for 2 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.546568367 -668.546684915 -668.546684915 Force two-norm initial, final = 0.425683 0.255323 Force max component initial, final = 0.364533 0.146355 Final line search alpha, max atom move = 1.00517e-07 1.47112e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035187 | 0.035187 | 0.035187 | 0.0 | 91.56 Neigh | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 3.28 Comm | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.001409 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20862 -668.46398 -668.46398 361.76764 264.31573 102.67978 718.30742 -668.46398 0 20881 -668.46468 -668.46468 58.335081 54.505268 52.128056 68.371919 -668.46468 0 Loop time of 0.0711908 on 1 procs for 19 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.463976495 -668.464678358 -668.464678358 Force two-norm initial, final = 0.852023 0.117624 Force max component initial, final = 0.784993 0.0747089 Final line search alpha, max atom move = 5.10608e-07 3.8147e-08 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056668 | 0.056668 | 0.056668 | 0.0 | 79.60 Neigh | 0.010413 | 0.010413 | 0.010413 | 0.0 | 14.63 Comm | 0.001519 | 0.001519 | 0.001519 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.05 Other | | 0.002559 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 28 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20881 -668.39108 -668.39108 300.0712 219.3402 -2.9389122 683.8123 -668.39108 0 20882 -668.39108 -668.39108 300.0712 219.3402 -2.9389122 683.8123 -668.39108 0 Loop time of 0.045269 on 1 procs for 1 steps with 116 atoms 35.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.391077039 -668.391077039 -668.391077039 Force two-norm initial, final = 0.820008 0.820008 Force max component initial, final = 0.747406 0.747406 Final line search alpha, max atom move = 1.27598e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042892 | 0.042892 | 0.042892 | 0.0 | 94.75 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 1.54 Comm | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.04 Other | | 0.001205 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20882 -668.32856 -668.32856 481.11013 303.04663 -78.308057 1218.5918 -668.32856 0 20900 -668.33649 -668.33649 -114.17324 -211.45596 -194.81705 63.753283 -668.33649 0 20911 -668.3381 -668.3381 40.612908 50.601056 7.4620744 63.775595 -668.3381 0 Loop time of 0.119924 on 1 procs for 29 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.328561279 -668.338100851 -668.338100851 Force two-norm initial, final = 1.43415 0.110002 Force max component initial, final = 1.33192 0.0696866 Final line search alpha, max atom move = 8.81069e-07 6.13987e-08 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080165 | 0.080165 | 0.080165 | 0.0 | 66.85 Neigh | 0.033386 | 0.033386 | 0.033386 | 0.0 | 27.84 Comm | 0.0023992 | 0.0023992 | 0.0023992 | 0.0 | 2.00 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.04 Other | | 0.003906 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 40 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20911 -668.29483 -668.29483 148.09566 54.740899 -68.161547 457.70763 -668.29483 0 20912 -668.29483 -668.29483 148.09566 54.740899 -68.161547 457.70763 -668.29483 0 Loop time of 0.0406899 on 1 procs for 1 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.294825151 -668.294825151 -668.294825151 Force two-norm initial, final = 0.531016 0.531016 Force max component initial, final = 0.500439 0.500439 Final line search alpha, max atom move = 3.81135e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037001 | 0.037001 | 0.037001 | 0.0 | 90.93 Neigh | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 2.15 Comm | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.06 Other | | 0.002092 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20912 -668.26697 -668.26697 208.90959 19.913948 -130.4783 737.29313 -668.26697 0 20950 -668.27239 -668.27239 52.321942 103.83953 32.054621 21.071674 -668.27239 0 Loop time of 0.162681 on 1 procs for 38 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.266968995 -668.272387466 -668.272387466 Force two-norm initial, final = 0.846111 0.196748 Force max component initial, final = 0.806127 0.113569 Final line search alpha, max atom move = 2.60134e-07 2.95433e-08 Iterations, force evaluations = 38 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.106 | 0.106 | 0.106 | 0.0 | 65.16 Neigh | 0.035734 | 0.035734 | 0.035734 | 0.0 | 21.97 Comm | 0.0030184 | 0.0030184 | 0.0030184 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.04 Other | | 0.01786 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 47 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20950 -668.26346 -668.26346 98.542362 105.52146 7.8721161 182.2335 -668.26346 0 20951 -668.26346 -668.26346 98.542362 105.52146 7.8721161 182.2335 -668.26346 0 Loop time of 0.0419192 on 1 procs for 1 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.263459597 -668.263459597 -668.263459597 Force two-norm initial, final = 0.275073 0.275073 Force max component initial, final = 0.199291 0.199291 Final line search alpha, max atom move = 9.57065e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038428 | 0.038428 | 0.038428 | 0.0 | 91.67 Neigh | 0.001045 | 0.001045 | 0.001045 | 0.0 | 2.49 Comm | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Other | | 0.00183 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20951 -668.27195 -668.27195 141.30768 159.35984 18.53762 246.02558 -668.27195 0 20952 -668.27195 -668.27195 141.30768 159.35984 18.53762 246.02558 -668.27195 0 Loop time of 0.038687 on 1 procs for 1 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.271949583 -668.271949583 -668.271949583 Force two-norm initial, final = 0.357158 0.357158 Force max component initial, final = 0.269055 0.269055 Final line search alpha, max atom move = 7.08907e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03545 | 0.03545 | 0.03545 | 0.0 | 91.63 Neigh | 0.001097 | 0.001097 | 0.001097 | 0.0 | 2.84 Comm | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Other | | 0.001558 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20952 -668.29703 -668.29703 164.30236 242.04661 58.437992 192.42248 -668.29703 0 20953 -668.29703 -668.29703 164.30236 242.04661 58.437992 192.42248 -668.29703 0 Loop time of 0.047358 on 1 procs for 1 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.29703294 -668.29703294 -668.29703294 Force two-norm initial, final = 0.386334 0.386334 Force max component initial, final = 0.264703 0.264703 Final line search alpha, max atom move = 7.20561e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043838 | 0.043838 | 0.043838 | 0.0 | 92.57 Neigh | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 2.20 Comm | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Other | | 0.001824 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20953 -668.33631 -668.33631 131.65334 290.56623 115.23876 -10.844977 -668.33631 0 20974 -668.33821 -668.33821 4.2448337 20.078731 -3.0206653 -4.3235639 -668.33821 0 Loop time of 0.0997598 on 1 procs for 21 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.336311399 -668.338212086 -668.338212086 Force two-norm initial, final = 0.412134 0.0410955 Force max component initial, final = 0.317765 0.0219562 Final line search alpha, max atom move = 6.94964e-06 1.52588e-07 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088797 | 0.088797 | 0.088797 | 0.0 | 89.01 Neigh | 0.0055749 | 0.0055749 | 0.0055749 | 0.0 | 5.59 Comm | 0.001538 | 0.001538 | 0.001538 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.04 Other | | 0.003807 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20974 -668.39013 -668.39013 -116.50687 -24.492089 56.06082 -381.08934 -668.39013 0 20983 -668.39095 -668.39095 17.688537 19.832625 16.611672 16.621314 -668.39095 0 Loop time of 0.0613019 on 1 procs for 9 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.39012746 -668.390949972 -668.390949972 Force two-norm initial, final = 0.442818 0.0607729 Force max component initial, final = 0.416761 0.0216867 Final line search alpha, max atom move = 1.759e-06 3.8147e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052117 | 0.052117 | 0.052117 | 0.0 | 85.02 Neigh | 0.0056772 | 0.0056772 | 0.0056772 | 0.0 | 9.26 Comm | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.05 Other | | 0.00235 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20983 -668.45341 -668.45341 -194.49149 -129.97782 64.716382 -518.21302 -668.45341 0 20991 -668.45513 -668.45513 568.32257 700.86832 166.19863 837.90077 -668.45513 0 Loop time of 0.0562782 on 1 procs for 8 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.453408955 -668.455128066 -668.455128066 Force two-norm initial, final = 0.620301 1.21233 Force max component initial, final = 0.566672 0.916418 Final line search alpha, max atom move = 5.20327e-09 4.76837e-09 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048015 | 0.048015 | 0.048015 | 0.0 | 85.32 Neigh | 0.0048585 | 0.0048585 | 0.0048585 | 0.0 | 8.63 Comm | 0.001128 | 0.001128 | 0.001128 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Other | | 0.002247 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20991 -668.5266 -668.5266 310.43502 525.36594 198.66234 207.27678 -668.5266 0 20992 -668.5266 -668.5266 310.43502 525.36594 198.66234 207.27678 -668.5266 0 Loop time of 0.033726 on 1 procs for 1 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.5266007 -668.5266007 -668.5266007 Force two-norm initial, final = 0.714696 0.714696 Force max component initial, final = 0.574309 0.574309 Final line search alpha, max atom move = 1.66056e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032102 | 0.032102 | 0.032102 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Other | | 0.001183 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20992 -668.6006 -668.6006 74.433771 437.35498 214.76111 -428.81478 -668.6006 0 21000 -668.61224 -668.61224 92.302667 22.222719 67.943944 186.74134 -668.61224 0 21009 -668.61492 -668.61492 143.98489 77.693178 297.17046 57.091036 -668.61492 0 Loop time of 0.069813 on 1 procs for 17 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.60060282 -668.614921019 -668.614921019 Force two-norm initial, final = 0.862896 0.367742 Force max component initial, final = 0.478099 0.324824 Final line search alpha, max atom move = 5.87195e-08 1.90735e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051812 | 0.051812 | 0.051812 | 0.0 | 74.22 Neigh | 0.01442 | 0.01442 | 0.01442 | 0.0 | 20.65 Comm | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 1.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.04 Other | | 0.002362 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21009 -668.69465 -668.69465 -50.558893 144.80385 284.18721 -580.66775 -668.69465 0 21011 -668.69514 -668.69514 220.37037 207.39033 212.23075 241.49004 -668.69514 0 Loop time of 0.04233 on 1 procs for 2 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.694645887 -668.695138096 -668.695138096 Force two-norm initial, final = 0.789233 0.522175 Force max component initial, final = 0.634641 0.264015 Final line search alpha, max atom move = 2.73549e-08 7.22211e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039133 | 0.039133 | 0.039133 | 0.0 | 92.45 Neigh | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 2.66 Comm | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Other | | 0.001508 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21011 -668.76543 -668.76543 37.692584 293.85486 171.63909 -352.4162 -668.76543 0 21017 -668.77608 -668.77608 129.39314 102.45512 121.76891 163.9554 -668.77608 0 Loop time of 0.043484 on 1 procs for 6 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.765431395 -668.77608034 -668.77608034 Force two-norm initial, final = 0.725843 0.32507 Force max component initial, final = 0.385133 0.179213 Final line search alpha, max atom move = 5.93631e-08 1.06386e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035118 | 0.035118 | 0.035118 | 0.0 | 80.76 Neigh | 0.0057127 | 0.0057127 | 0.0057127 | 0.0 | 13.14 Comm | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.04 Other | | 0.001757 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21017 -668.8396 -668.8396 -95.845676 101.66703 51.922096 -441.12616 -668.8396 0 21044 -668.85363 -668.85363 284.18583 319.79003 313.06681 219.70066 -668.85363 0 Loop time of 0.081512 on 1 procs for 27 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.839596817 -668.853628667 -668.853628667 Force two-norm initial, final = 0.588428 0.554556 Force max component initial, final = 0.482013 0.34929 Final line search alpha, max atom move = 2.26686e-08 7.91793e-09 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061771 | 0.061771 | 0.061771 | 0.0 | 75.78 Neigh | 0.01368 | 0.01368 | 0.01368 | 0.0 | 16.78 Comm | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.06 Other | | 0.003893 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21044 -668.90843 -668.90843 22.31632 210.46317 242.36814 -385.88234 -668.90843 0 21063 -668.91286 -668.91286 169.37563 284.94059 -48.553881 271.74017 -668.91286 0 Loop time of 0.0453491 on 1 procs for 19 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 = -668.908425743 -668.912864919 -668.912864919 Force two-norm initial, final = 0.58931 0.453447 Force max component initial, final = 0.421525 0.311195 Final line search alpha, max atom move = 3.06456e-08 9.53674e-09 Iterations, force evaluations = 19 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033359 | 0.033359 | 0.033359 | 0.0 | 73.56 Neigh | 0.0067291 | 0.0067291 | 0.0067291 | 0.0 | 14.84 Comm | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.003765 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21063 -668.9529 -668.9529 -70.244626 128.20229 -80.059311 -258.87685 -668.9529 0 21073 -668.954 -668.954 37.796916 47.589822 77.187316 -11.386389 -668.954 0 Loop time of 0.031384 on 1 procs for 10 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 = -668.952895583 -668.953997772 -668.953997772 Force two-norm initial, final = 0.368603 0.122498 Force max component initial, final = 0.282744 0.0843046 Final line search alpha, max atom move = 6.72096e-07 5.66608e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021874 | 0.021874 | 0.021874 | 0.0 | 69.70 Neigh | 0.0063229 | 0.0063229 | 0.0063229 | 0.0 | 20.15 Comm | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002079 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21073 -668.97147 -668.97147 -121.11407 -98.553427 109.92326 -374.71205 -668.97147 0 21099 -668.97462 -668.97462 123.96416 86.754732 49.634921 235.50282 -668.97462 0 Loop time of 0.0505691 on 1 procs for 26 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 = -668.971470125 -668.974616356 -668.974616356 Force two-norm initial, final = 0.453274 0.301537 Force max component initial, final = 0.409236 0.257253 Final line search alpha, max atom move = 1.04847e-07 2.69723e-08 Iterations, force evaluations = 26 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035694 | 0.035694 | 0.035694 | 0.0 | 70.58 Neigh | 0.0095251 | 0.0095251 | 0.0095251 | 0.0 | 18.84 Comm | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003546 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21099 -668.96828 -668.96828 63.602676 -21.539425 150.20522 62.142231 -668.96828 0 21100 -668.96828 -668.96828 63.602676 -21.539425 150.20522 62.142231 -668.96828 0 Loop time of 0.0143809 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 = -668.968282883 -668.968282883 -668.968282883 Force two-norm initial, final = 0.211682 0.211682 Force max component initial, final = 0.164023 0.164023 Final line search alpha, max atom move = 2.32571e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01296 | 0.01296 | 0.01296 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001042 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21100 -668.93886 -668.93886 98.256507 -98.364324 298.83401 94.299837 -668.93886 0 21101 -668.93886 -668.93886 98.256507 -98.364324 298.83401 94.299837 -668.93886 0 Loop time of 0.0178418 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 = -668.938862826 -668.938862826 -668.938862826 Force two-norm initial, final = 0.369442 0.369442 Force max component initial, final = 0.326324 0.326324 Final line search alpha, max atom move = 5.84496e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015808 | 0.015808 | 0.015808 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001538 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21101 -668.88961 -668.88961 199.64156 -173.27472 461.43446 310.76495 -668.88961 0 21102 -668.88961 -668.88961 199.64156 -173.27472 461.43446 310.76495 -668.88961 0 Loop time of 0.0179992 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 = -668.889610191 -668.889610191 -668.889610191 Force two-norm initial, final = 0.654735 0.654735 Force max component initial, final = 0.503882 0.503882 Final line search alpha, max atom move = 1.89265e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015953 | 0.015953 | 0.015953 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.00156 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21102 -668.82406 -668.82406 350.24913 -247.31196 602.39408 695.66526 -668.82406 0 21114 -668.82745 -668.82745 107.0713 33.338488 107.78861 180.08681 -668.82745 0 Loop time of 0.0333681 on 1 procs for 12 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 = -668.82406367 -668.827449027 -668.827449027 Force two-norm initial, final = 1.08534 0.251761 Force max component initial, final = 0.75966 0.196637 Final line search alpha, max atom move = 9.53553e-08 1.87503e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025297 | 0.025297 | 0.025297 | 0.0 | 75.81 Neigh | 0.0042968 | 0.0042968 | 0.0042968 | 0.0 | 12.88 Comm | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002667 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21114 -668.75449 -668.75449 301.49563 23.958398 194.15717 686.37133 -668.75449 0 21117 -668.75452 -668.75452 1.7915488 -127.90332 -42.248767 175.52673 -668.75452 0 Loop time of 0.02298 on 1 procs for 3 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 = -668.75449002 -668.754520119 -668.754520119 Force two-norm initial, final = 0.804558 0.313337 Force max component initial, final = 0.749611 0.191686 Final line search alpha, max atom move = 9.95039e-08 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018517 | 0.018517 | 0.018517 | 0.0 | 80.58 Neigh | 0.0020831 | 0.0020831 | 0.0020831 | 0.0 | 9.06 Comm | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001664 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21117 -668.67689 -668.67689 241.06355 -56.864156 -11.940378 791.99519 -668.67689 0 21120 -668.67706 -668.67706 286.05249 275.00907 283.67535 299.47305 -668.67706 0 Loop time of 0.020664 on 1 procs for 3 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 = -668.676885012 -668.677055684 -668.677055684 Force two-norm initial, final = 0.955589 0.671021 Force max component initial, final = 0.865063 0.326982 Final line search alpha, max atom move = 1.34162e-08 4.38684e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016458 | 0.016458 | 0.016458 | 0.0 | 79.64 Neigh | 0.0021613 | 0.0021613 | 0.0021613 | 0.0 | 10.46 Comm | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001404 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21120 -668.60238 -668.60238 519.3475 359.52558 256.94061 941.5763 -668.60238 0 21121 -668.60238 -668.60238 519.3475 359.52558 256.94061 941.5763 -668.60238 0 Loop time of 0.0197001 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 = -668.602380948 -668.602380948 -668.602380948 Force two-norm initial, final = 1.28277 1.28277 Force max component initial, final = 1.02843 1.02843 Final line search alpha, max atom move = 4.63653e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016768 | 0.016768 | 0.016768 | 0.0 | 85.12 Neigh | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 3.78 Comm | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.00161 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21121 -668.53686 -668.53686 695.45608 367.21008 186.06924 1533.0889 -668.53686 0 21154 -668.56727 -668.56727 7.0585903 -22.242738 25.889577 17.528932 -668.56727 0 Loop time of 0.0607321 on 1 procs for 33 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 = -668.536863396 -668.567272859 -668.567272859 Force two-norm initial, final = 1.8936 0.108846 Force max component initial, final = 1.67451 0.0283009 Final line search alpha, max atom move = 6.73953e-07 1.90735e-08 Iterations, force evaluations = 33 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04104 | 0.04104 | 0.04104 | 0.0 | 67.58 Neigh | 0.013448 | 0.013448 | 0.013448 | 0.0 | 22.14 Comm | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.004062 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21154 -668.52506 -668.52506 86.392101 -79.89309 -95.548154 434.61755 -668.52506 0 21155 -668.52506 -668.52506 86.392101 -79.89309 -95.548154 434.61755 -668.52506 0 Loop time of 0.01633 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 = -668.525062027 -668.525062027 -668.525062027 Force two-norm initial, final = 0.500807 0.500807 Force max component initial, final = 0.474953 0.474953 Final line search alpha, max atom move = 4.01587e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013554 | 0.013554 | 0.013554 | 0.0 | 83.00 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 6.57 Comm | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001228 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21155 -668.49518 -668.49518 134.23561 -177.5201 -202.65056 782.87751 -668.49518 0 21172 -668.49679 -668.49679 52.069319 10.602168 15.309799 130.29599 -668.49679 0 Loop time of 0.0385931 on 1 procs for 17 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.495179886 -668.496790397 -668.496790397 Force two-norm initial, final = 0.913265 0.159444 Force max component initial, final = 0.855534 0.142339 Final line search alpha, max atom move = 2.50921e-07 3.57159e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027081 | 0.027081 | 0.027081 | 0.0 | 70.17 Neigh | 0.0074975 | 0.0074975 | 0.0074975 | 0.0 | 19.43 Comm | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002616 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21172 -668.48142 -668.48142 108.61417 -44.875007 -46.396283 417.1138 -668.48142 0 21173 -668.48142 -668.48142 108.61417 -44.875007 -46.396283 417.1138 -668.48142 0 Loop time of 0.032871 on 1 procs for 1 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.481424517 -668.481424517 -668.481424517 Force two-norm initial, final = 0.472275 0.472275 Force max component initial, final = 0.455857 0.455857 Final line search alpha, max atom move = 4.1841e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030022 | 0.030022 | 0.030022 | 0.0 | 91.33 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 2.17 Comm | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.001561 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21173 -668.48049 -668.48049 196.88769 -15.973123 -46.455822 653.09203 -668.48049 0 21174 -668.48049 -668.48049 196.88769 -15.973123 -46.455822 653.09203 -668.48049 0 Loop time of 0.0408301 on 1 procs for 1 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.480489464 -668.480489464 -668.480489464 Force two-norm initial, final = 0.726492 0.726492 Force max component initial, final = 0.713753 0.713753 Final line search alpha, max atom move = 1.33614e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035871 | 0.035871 | 0.035871 | 0.0 | 87.85 Neigh | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 1.67 Comm | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.05 Other | | 0.003716 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21174 -668.49416 -668.49416 312.41368 98.255978 15.728813 823.25626 -668.49416 0 21175 -668.49416 -668.49416 312.41368 98.255978 15.728813 823.25626 -668.49416 0 Loop time of 0.0255208 on 1 procs for 1 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.49415944 -668.49415944 -668.49415944 Force two-norm initial, final = 0.916135 0.916135 Force max component initial, final = 0.899723 0.899723 Final line search alpha, max atom move = 1.05996e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022665 | 0.022665 | 0.022665 | 0.0 | 88.81 Neigh | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 3.75 Comm | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.05 Other | | 0.001377 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21175 -668.52186 -668.52186 426.6642 255.09337 127.41748 897.48174 -668.52186 0 21176 -668.52186 -668.52186 426.6642 255.09337 127.41748 897.48174 -668.52186 0 Loop time of 0.0548482 on 1 procs for 1 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.521862508 -668.521862508 -668.521862508 Force two-norm initial, final = 1.03696 1.03696 Force max component initial, final = 0.980843 0.980843 Final line search alpha, max atom move = 9.72301e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035592 | 0.035592 | 0.035592 | 0.0 | 64.89 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 1.30 Comm | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.01783 | | | 32.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21176 -668.5622 -668.5622 486.65772 375.26138 258.23358 826.4782 -668.5622 0 21177 -668.5622 -668.5622 486.65772 375.26138 258.23358 826.4782 -668.5622 0 Loop time of 0.044821 on 1 procs for 1 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.562204962 -668.562204962 -668.562204962 Force two-norm initial, final = 1.0373 1.0373 Force max component initial, final = 0.903244 0.903244 Final line search alpha, max atom move = 1.05583e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041497 | 0.041497 | 0.041497 | 0.0 | 92.58 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 1.60 Comm | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.001942 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21177 -668.61293 -668.61293 445.97242 381.62167 374.89722 581.39836 -668.61293 0 21178 -668.61293 -668.61293 445.97242 381.62167 374.89722 581.39836 -668.61293 0 Loop time of 0.0173261 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 = -668.612931444 -668.612931444 -668.612931444 Force two-norm initial, final = 0.876099 0.876099 Force max component initial, final = 0.635401 0.635401 Final line search alpha, max atom move = 1.5009e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014687 | 0.014687 | 0.014687 | 0.0 | 84.77 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 4.23 Comm | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001352 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21178 -668.67078 -668.67078 298.54796 265.80405 451.24992 178.58991 -668.67078 0 21179 -668.67078 -668.67078 298.54796 265.80405 451.24992 178.58991 -668.67078 0 Loop time of 0.0170481 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 = -668.670781396 -668.670781396 -668.670781396 Force two-norm initial, final = 0.66305 0.66305 Force max component initial, final = 0.493164 0.493164 Final line search alpha, max atom move = 1.93379e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015041 | 0.015041 | 0.015041 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001503 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21179 -668.7317 -668.7317 91.789132 113.23667 474.00134 -311.87062 -668.7317 0 21189 -668.73831 -668.73831 8.396248 15.592148 -34.996956 44.593552 -668.73831 0 Loop time of 0.0348392 on 1 procs for 10 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.731700147 -668.73830594 -668.73830594 Force two-norm initial, final = 0.767498 0.121652 Force max component initial, final = 0.518028 0.0487472 Final line search alpha, max atom move = 7.82547e-07 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024573 | 0.024573 | 0.024573 | 0.0 | 70.53 Neigh | 0.006264 | 0.006264 | 0.006264 | 0.0 | 17.98 Comm | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002735 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21189 -668.80221 -668.80221 -201.38546 -49.906726 -76.598383 -477.65127 -668.80221 0 21196 -668.80501 -668.80501 183.13481 281.82308 313.3371 -45.755754 -668.80501 0 Loop time of 0.0294368 on 1 procs for 7 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 = -668.80220697 -668.805008598 -668.805008598 Force two-norm initial, final = 0.580775 0.470364 Force max component initial, final = 0.521995 0.342388 Final line search alpha, max atom move = 4.08184e-08 1.39757e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020316 | 0.020316 | 0.020316 | 0.0 | 69.02 Neigh | 0.0050368 | 0.0050368 | 0.0050368 | 0.0 | 17.11 Comm | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 6.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002188 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21196 -668.86374 -668.86374 -12.247434 292.6773 214.89937 -544.31898 -668.86374 0 21198 -668.86401 -668.86401 39.874564 38.202314 28.902203 52.519175 -668.86401 0 Loop time of 0.0179501 on 1 procs for 2 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 = -668.863735467 -668.86401114 -668.86401114 Force two-norm initial, final = 0.741926 0.212385 Force max component initial, final = 0.594737 0.0640806 Final line search alpha, max atom move = 1.80168e-07 1.15453e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015196 | 0.015196 | 0.015196 | 0.0 | 84.66 Neigh | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 3.87 Comm | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001525 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21198 -668.90975 -668.90975 -149.83384 45.641942 -104.73696 -390.4065 -668.90975 0 21200 -668.91007 -668.91007 -144.71307 -338.25626 -210.25199 114.36903 -668.91007 0 21206 -668.91523 -668.91523 852.06987 319.43598 999.85499 1236.9186 -668.91523 0 Loop time of 0.025599 on 1 procs for 8 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.909750831 -668.915234073 -668.915234073 Force two-norm initial, final = 0.551693 1.77818 Force max component initial, final = 0.426558 1.35165 Final line search alpha, max atom move = 3.52781e-09 4.76837e-09 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01953 | 0.01953 | 0.01953 | 0.0 | 76.29 Neigh | 0.0033545 | 0.0033545 | 0.0033545 | 0.0 | 13.10 Comm | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 3.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.20 Other | | 0.001785 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21206 -668.94729 -668.94729 681.28119 318.77699 862.9126 862.15399 -668.94729 0 21207 -668.94729 -668.94729 681.28119 318.77699 862.9126 862.15399 -668.94729 0 Loop time of 0.018091 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 = -668.947293337 -668.947293337 -668.947293337 Force two-norm initial, final = 1.39314 1.39314 Force max component initial, final = 0.942417 0.942417 Final line search alpha, max atom move = 5.05972e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01537 | 0.01537 | 0.01537 | 0.0 | 84.96 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 3.85 Comm | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001498 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21207 -668.95907 -668.95907 575.32185 337.40512 765.35528 623.20515 -668.95907 0 21208 -668.95907 -668.95907 575.32185 337.40512 765.35528 623.20515 -668.95907 0 Loop time of 0.0205119 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 = -668.959065431 -668.959065431 -668.959065431 Force two-norm initial, final = 1.16752 1.16752 Force max component initial, final = 0.835871 0.835871 Final line search alpha, max atom move = 5.70467e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017162 | 0.017162 | 0.017162 | 0.0 | 83.67 Neigh | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 5.07 Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001693 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21208 -668.94872 -668.94872 561.87723 402.74278 732.13445 550.75445 -668.94872 0 21209 -668.94872 -668.94872 561.87723 402.74278 732.13445 550.75445 -668.94872 0 Loop time of 0.018846 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 = -668.948716112 -668.948716112 -668.948716112 Force two-norm initial, final = 1.12119 1.12119 Force max component initial, final = 0.79959 0.79959 Final line search alpha, max atom move = 5.96352e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016708 | 0.016708 | 0.016708 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001597 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21209 -668.91664 -668.91664 632.73768 494.43892 761.4511 642.32303 -668.91664 0 21210 -668.91664 -668.91664 632.73768 494.43892 761.4511 642.32303 -668.91664 0 Loop time of 0.0185778 on 1 procs for 1 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.916639453 -668.916639453 -668.916639453 Force two-norm initial, final = 1.23247 1.23247 Force max component initial, final = 0.831607 0.831607 Final line search alpha, max atom move = 5.73392e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015824 | 0.015824 | 0.015824 | 0.0 | 85.18 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 3.87 Comm | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.00147 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21210 -668.86493 -668.86493 749.76482 549.58292 830.90227 868.80927 -668.86493 0 21211 -668.86493 -668.86493 749.76482 549.58292 830.90227 868.80927 -668.86493 0 Loop time of 0.017801 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 = -668.864933211 -668.864933211 -668.864933211 Force two-norm initial, final = 1.45697 1.45697 Force max component initial, final = 0.948857 0.948857 Final line search alpha, max atom move = 5.02538e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015204 | 0.015204 | 0.015204 | 0.0 | 85.41 Neigh | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 3.76 Comm | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001399 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21211 -668.79608 -668.79608 869.93076 506.17331 906.50879 1197.1102 -668.79608 0 21213 -668.79611 -668.79611 268.26541 -56.201455 299.2708 561.72688 -668.79611 0 Loop time of 0.0223739 on 1 procs for 2 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 = -668.796082685 -668.796108609 -668.796108609 Force two-norm initial, final = 1.75402 0.754039 Force max component initial, final = 1.30741 0.613553 Final line search alpha, max atom move = 1.55435e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018032 | 0.018032 | 0.018032 | 0.0 | 80.59 Neigh | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 7.76 Comm | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.001867 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21213 -668.71234 -668.71234 380.22345 -197.28422 359.13409 978.82046 -668.71234 0 21214 -668.71234 -668.71234 380.22345 -197.28422 359.13409 978.82046 -668.71234 0 Loop time of 0.019676 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 = -668.712342946 -668.712342946 -668.712342946 Force two-norm initial, final = 1.24372 1.24372 Force max component initial, final = 1.06923 1.06923 Final line search alpha, max atom move = 4.45961e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016869 | 0.016869 | 0.016869 | 0.0 | 85.73 Neigh | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 3.41 Comm | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001607 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21214 -668.61653 -668.61653 513.37128 -352.05213 391.91938 1500.2466 -668.61653 0 21224 -668.63029 -668.63029 260.43001 -163.70011 603.49846 341.49167 -668.63029 0 Loop time of 0.028101 on 1 procs for 10 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.616531273 -668.630288046 -668.630288046 Force two-norm initial, final = 1.85876 0.787191 Force max component initial, final = 1.63883 0.659496 Final line search alpha, max atom move = 1.44606e-08 9.53674e-09 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021577 | 0.021577 | 0.021577 | 0.0 | 76.78 Neigh | 0.0035563 | 0.0035563 | 0.0035563 | 0.0 | 12.66 Comm | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002047 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 9 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21224 -668.53821 -668.53821 446.05415 -181.40628 599.76157 919.80717 -668.53821 0 21225 -668.53821 -668.53821 446.05415 -181.40628 599.76157 919.80717 -668.53821 0 Loop time of 0.0186901 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 = -668.538207441 -668.538207441 -668.538207441 Force two-norm initial, final = 1.24174 1.24174 Force max component initial, final = 1.00495 1.00495 Final line search alpha, max atom move = 4.74488e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015536 | 0.015536 | 0.015536 | 0.0 | 83.13 Neigh | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 5.80 Comm | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001478 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21225 -668.59057 -668.59057 320.71933 -188.25661 705.99925 444.41535 -668.59057 0 21226 -668.59057 -668.59057 320.71933 -188.25661 705.99925 444.41535 -668.59057 0 Loop time of 0.020318 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 = -668.590567054 -668.590567054 -668.590567054 Force two-norm initial, final = 0.944916 0.944916 Force max component initial, final = 0.771352 0.771352 Final line search alpha, max atom move = 1.23637e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01786 | 0.01786 | 0.01786 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.16 Other | | 0.001855 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21226 -668.5073 -668.5073 559.68516 -67.045664 673.68546 1072.4157 -668.5073 0 21227 -668.5073 -668.5073 559.68516 -67.045664 673.68546 1072.4157 -668.5073 0 Loop time of 0.023073 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 = -668.507302584 -668.507302584 -668.507302584 Force two-norm initial, final = 1.42672 1.42672 Force max component initial, final = 1.17169 1.17169 Final line search alpha, max atom move = 4.06967e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019198 | 0.019198 | 0.019198 | 0.0 | 83.21 Neigh | 0.001138 | 0.001138 | 0.001138 | 0.0 | 4.93 Comm | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.08 Other | | 0.002037 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21227 -668.43101 -668.43101 781.09124 51.090068 600.9275 1691.2562 -668.43101 0 21251 -668.44556 -668.44556 16.608669 -111.67522 23.511937 137.98929 -668.44556 0 Loop time of 0.046768 on 1 procs for 24 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 = -668.431008988 -668.445559428 -668.445559428 Force two-norm initial, final = 2.03527 0.218164 Force max component initial, final = 1.84781 0.150729 Final line search alpha, max atom move = 1.57171e-07 2.36903e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030209 | 0.030209 | 0.030209 | 0.0 | 64.59 Neigh | 0.011837 | 0.011837 | 0.011837 | 0.0 | 25.31 Comm | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.002948 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 30 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21251 -668.38937 -668.38937 155.38544 -68.147653 -86.450509 620.75448 -668.38937 0 21254 -668.38944 -668.38944 163.89237 108.12112 101.76383 281.79216 -668.38944 0 Loop time of 0.023371 on 1 procs for 3 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.389369549 -668.389442748 -668.389442748 Force two-norm initial, final = 0.703635 0.375907 Force max component initial, final = 0.678529 0.307948 Final line search alpha, max atom move = 4.07219e-08 1.25402e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019393 | 0.019393 | 0.019393 | 0.0 | 82.98 Neigh | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 6.18 Comm | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001838 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21254 -668.34632 -668.34632 232.63605 58.84299 -17.301256 656.36642 -668.34632 0 21264 -668.34929 -668.34929 -86.094026 -87.301167 -108.51371 -62.467196 -668.34929 0 Loop time of 0.0315919 on 1 procs for 10 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.34632162 -668.349291202 -668.349291202 Force two-norm initial, final = 0.755541 0.22439 Force max component initial, final = 0.717456 0.118653 Final line search alpha, max atom move = 2.68212e-07 3.1824e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021022 | 0.021022 | 0.021022 | 0.0 | 66.54 Neigh | 0.0071504 | 0.0071504 | 0.0071504 | 0.0 | 22.63 Comm | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002211 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21264 -668.32351 -668.32351 -48.360217 -148.66752 -198.51034 202.0972 -668.32351 0 21286 -668.32709 -668.32709 87.878935 3.0821386 56.706019 203.84865 -668.32709 0 Loop time of 0.054759 on 1 procs for 22 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 = -668.323509531 -668.327085755 -668.327085755 Force two-norm initial, final = 0.377521 0.266911 Force max component initial, final = 0.220956 0.222837 Final line search alpha, max atom move = 1.63616e-07 3.64598e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035211 | 0.035211 | 0.035211 | 0.0 | 64.30 Neigh | 0.013395 | 0.013395 | 0.013395 | 0.0 | 24.46 Comm | 0.0022109 | 0.0022109 | 0.0022109 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003899 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 31 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21286 -668.31866 -668.31866 132.33956 -6.7423812 19.101079 384.66 -668.31866 0 21287 -668.31866 -668.31866 132.33956 -6.7423812 19.101079 384.66 -668.31866 0 Loop time of 0.015722 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 = -668.318660347 -668.318660347 -668.318660347 Force two-norm initial, final = 0.446303 0.446303 Force max component initial, final = 0.420553 0.420553 Final line search alpha, max atom move = 4.53534e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012928 | 0.012928 | 0.012928 | 0.0 | 82.23 Neigh | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 4.24 Comm | 0.000947 | 0.000947 | 0.000947 | 0.0 | 6.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001165 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21287 -668.32789 -668.32789 202.54623 63.452051 47.215187 496.97146 -668.32789 0 21289 -668.3279 -668.3279 7.584393 -108.84774 -122.94042 254.54133 -668.3279 0 Loop time of 0.0446899 on 1 procs for 2 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.327894421 -668.327895827 -668.327895827 Force two-norm initial, final = 0.569088 0.361829 Force max component initial, final = 0.543344 0.278296 Final line search alpha, max atom move = 6.85366e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041137 | 0.041137 | 0.041137 | 0.0 | 92.05 Neigh | 0.001375 | 0.001375 | 0.001375 | 0.0 | 3.08 Comm | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Other | | 0.001567 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21289 -668.35402 -668.35402 80.016207 13.498486 -39.370108 265.92024 -668.35402 0 21290 -668.35402 -668.35402 80.016207 13.498486 -39.370108 265.92024 -668.35402 0 Loop time of 0.0339611 on 1 procs for 1 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.354021355 -668.354021355 -668.354021355 Force two-norm initial, final = 0.318183 0.318183 Force max component initial, final = 0.290754 0.290754 Final line search alpha, max atom move = 6.56e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027971 | 0.027971 | 0.027971 | 0.0 | 82.36 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 2.17 Comm | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.03 Other | | 0.004743 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21290 -668.39488 -668.39488 107.78688 113.53347 72.229403 137.59776 -668.39488 0 21291 -668.39488 -668.39488 107.78688 113.53347 72.229403 137.59776 -668.39488 0 Loop time of 0.036855 on 1 procs for 1 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.394878285 -668.394878285 -668.394878285 Force two-norm initial, final = 0.225782 0.225782 Force max component initial, final = 0.150448 0.150448 Final line search alpha, max atom move = 1.26778e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020183 | 0.020183 | 0.020183 | 0.0 | 54.76 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 1.93 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 38.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.05 Other | | 0.001673 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21291 -668.44741 -668.44741 42.015178 111.97308 179.90403 -165.83158 -668.44741 0 21295 -668.44751 -668.44751 152.81702 183.90369 198.85228 75.695098 -668.44751 0 Loop time of 0.0414319 on 1 procs for 4 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.447406125 -668.447510475 -668.447510475 Force two-norm initial, final = 0.320293 0.331414 Force max component initial, final = 0.196705 0.217403 Final line search alpha, max atom move = 6.05158e-08 1.31563e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036205 | 0.036205 | 0.036205 | 0.0 | 87.38 Neigh | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 7.06 Comm | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.05 Other | | 0.001548 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21295 -668.50862 -668.50862 -16.4779 62.300889 281.39193 -393.12652 -668.50862 0 21300 -668.51179 -668.51179 118.09363 359.22629 18.174944 -23.120355 -668.51179 0 21304 -668.51188 -668.51188 68.571104 53.720044 70.77775 81.215519 -668.51188 0 Loop time of 0.06845 on 1 procs for 9 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.508624595 -668.511884693 -668.511884693 Force two-norm initial, final = 0.599159 0.163772 Force max component initial, final = 0.429821 0.0888108 Final line search alpha, max atom move = 2.61956e-07 2.32645e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032765 | 0.032765 | 0.032765 | 0.0 | 47.87 Neigh | 0.0074153 | 0.0074153 | 0.0074153 | 0.0 | 10.83 Comm | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 1.80 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.05 Other | | 0.02699 | | | 39.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21304 -668.58325 -668.58325 -164.74603 -102.70953 117.47498 -509.00355 -668.58325 0 21318 -668.58553 -668.58553 143.51827 225.56933 97.645706 107.33976 -668.58553 0 Loop time of 0.0432088 on 1 procs for 14 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.583254751 -668.585534306 -668.585534306 Force two-norm initial, final = 0.613844 0.302247 Force max component initial, final = 0.556451 0.246576 Final line search alpha, max atom move = 1.01884e-07 2.51222e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023977 | 0.023977 | 0.023977 | 0.0 | 55.49 Neigh | 0.002887 | 0.002887 | 0.002887 | 0.0 | 6.68 Comm | 0.014134 | 0.014134 | 0.014134 | 0.0 | 32.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.002176 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21318 -668.66204 -668.66204 -84.513523 157.67786 105.30457 -516.52301 -668.66204 0 21331 -668.66557 -668.66557 358.66462 347.34062 399.09619 329.55705 -668.66557 0 Loop time of 0.0850801 on 1 procs for 13 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.662036025 -668.665573384 -668.665573384 Force two-norm initial, final = 0.641085 0.684322 Force max component initial, final = 0.564576 0.436119 Final line search alpha, max atom move = 1.36662e-08 5.96007e-09 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072839 | 0.072839 | 0.072839 | 0.0 | 85.61 Neigh | 0.0082531 | 0.0082531 | 0.0082531 | 0.0 | 9.70 Comm | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.002563 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21331 -668.74144 -668.74144 160.99534 397.78557 365.75835 -280.55791 -668.74144 0 21335 -668.74177 -668.74177 182.86633 164.63027 164.58316 219.38557 -668.74177 0 Loop time of 0.035202 on 1 procs for 4 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.741435446 -668.741765671 -668.741765671 Force two-norm initial, final = 0.706382 0.420818 Force max component initial, final = 0.434691 0.239813 Final line search alpha, max atom move = 3.58333e-08 8.59331e-09 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017235 | 0.017235 | 0.017235 | 0.0 | 48.96 Neigh | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 4.21 Comm | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.05 Other | | 0.01583 | | | 44.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21335 -668.80743 -668.80743 -9.0062197 224.95816 97.099897 -349.07672 -668.80743 0 21342 -668.81522 -668.81522 169.75234 201.56823 50.689846 256.99893 -668.81522 0 Loop time of 0.0685759 on 1 procs for 7 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.807433948 -668.815222141 -668.815222141 Force two-norm initial, final = 0.61946 0.398621 Force max component initial, final = 0.381458 0.280892 Final line search alpha, max atom move = 4.65184e-08 1.30666e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048336 | 0.048336 | 0.048336 | 0.0 | 70.49 Neigh | 0.0034668 | 0.0034668 | 0.0034668 | 0.0 | 5.06 Comm | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.06 Other | | 0.01575 | | | 22.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21342 -668.87245 -668.87245 -56.467499 185.28686 -45.731228 -308.95812 -668.87245 0 21345 -668.87276 -668.87276 180.97692 154.54121 164.29066 224.09889 -668.87276 0 Loop time of 0.0372162 on 1 procs for 3 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.872452304 -668.872756734 -668.872756734 Force two-norm initial, final = 0.480484 0.440547 Force max component initial, final = 0.337566 0.244884 Final line search alpha, max atom move = 3.8944e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019169 | 0.019169 | 0.019169 | 0.0 | 51.51 Neigh | 0.015453 | 0.015453 | 0.015453 | 0.0 | 41.52 Comm | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.001889 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21345 -668.91352 -668.91352 -47.920919 50.993055 74.273647 -269.02946 -668.91352 0 21356 -668.92394 -668.92394 49.481256 99.188432 91.768226 -42.512891 -668.92394 0 Loop time of 0.0360968 on 1 procs for 11 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.913517296 -668.923937589 -668.923937589 Force two-norm initial, final = 0.496771 0.26375 Force max component initial, final = 0.293914 0.10834 Final line search alpha, max atom move = 1.76053e-07 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02675 | 0.02675 | 0.02675 | 0.0 | 74.11 Neigh | 0.0054681 | 0.0054681 | 0.0054681 | 0.0 | 15.15 Comm | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002653 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21356 -668.95035 -668.95035 -136.15383 -10.483446 48.582556 -446.56061 -668.95035 0 21374 -668.95781 -668.95781 4.8423459 -6.9962699 63.166031 -41.642723 -668.95781 0 Loop time of 0.0377901 on 1 procs for 18 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 = -668.950346675 -668.957811744 -668.957811744 Force two-norm initial, final = 0.533326 0.122753 Force max component initial, final = 0.487788 0.0689848 Final line search alpha, max atom move = 7.26376e-07 5.01089e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027973 | 0.027973 | 0.027973 | 0.0 | 74.02 Neigh | 0.0058219 | 0.0058219 | 0.0058219 | 0.0 | 15.41 Comm | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002735 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21374 -668.96256 -668.96256 -95.942105 -85.690589 90.360986 -292.49671 -668.96256 0 21400 -668.96542 -668.96542 191.75442 -43.552332 392.98718 225.82841 -668.96542 0 21405 -668.96544 -668.96544 105.92672 -120.47842 299.45662 138.80197 -668.96544 0 Loop time of 0.065135 on 1 procs for 31 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 = -668.962556075 -668.965439082 -668.965439082 Force two-norm initial, final = 0.36017 0.391181 Force max component initial, final = 0.319456 0.327036 Final line search alpha, max atom move = 5.83223e-08 1.90735e-08 Iterations, force evaluations = 31 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052557 | 0.052557 | 0.052557 | 0.0 | 80.69 Neigh | 0.0051544 | 0.0051544 | 0.0051544 | 0.0 | 7.91 Comm | 0.0019431 | 0.0019431 | 0.0019431 | 0.0 | 2.98 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.11 Other | | 0.005384 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21405 -668.9461 -668.9461 100.86921 -167.77785 393.12545 77.260038 -668.9461 0 21406 -668.9461 -668.9461 100.86921 -167.77785 393.12545 77.260038 -668.9461 0 Loop time of 0.0162969 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 = -668.946101727 -668.946101727 -668.946101727 Force two-norm initial, final = 0.484913 0.484913 Force max component initial, final = 0.429312 0.429312 Final line search alpha, max atom move = 4.4428e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014517 | 0.014517 | 0.014517 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001335 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21406 -668.90459 -668.90459 174.19441 -209.26832 529.80654 202.04502 -668.90459 0 21416 -668.90589 -668.90589 62.392892 83.328046 -10.838565 114.6892 -668.90589 0 Loop time of 0.0308568 on 1 procs for 10 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 = -668.9045923 -668.905893938 -668.905893938 Force two-norm initial, final = 0.685075 0.163861 Force max component initial, final = 0.578574 0.125253 Final line search alpha, max atom move = 3.33911e-07 4.18233e-08 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025943 | 0.025943 | 0.025943 | 0.0 | 84.07 Neigh | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 4.52 Comm | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002596 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21416 -668.84725 -668.84725 178.24675 12.469678 132.09675 390.17381 -668.84725 0 21417 -668.84725 -668.84725 178.24675 12.469678 132.09675 390.17381 -668.84725 0 Loop time of 0.0171981 on 1 procs for 1 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.847246016 -668.847246016 -668.847246016 Force two-norm initial, final = 0.473907 0.473907 Force max component initial, final = 0.426113 0.426113 Final line search alpha, max atom move = 4.47616e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014262 | 0.014262 | 0.014262 | 0.0 | 82.93 Neigh | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 6.43 Comm | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001323 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21417 -668.77322 -668.77322 327.39062 -80.960632 250.53816 812.59434 -668.77322 0 21432 -668.77791 -668.77791 188.57351 184.978 118.16818 262.57435 -668.77791 0 Loop time of 0.039726 on 1 procs for 15 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 = -668.773216025 -668.777905696 -668.777905696 Force two-norm initial, final = 0.990354 0.380098 Force max component initial, final = 0.887442 0.286702 Final line search alpha, max atom move = 4.12025e-08 1.18128e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027719 | 0.027719 | 0.027719 | 0.0 | 69.78 Neigh | 0.0077775 | 0.0077775 | 0.0077775 | 0.0 | 19.58 Comm | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002821 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 17 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21432 -668.69799 -668.69799 374.89549 153.909 183.89333 786.88413 -668.69799 0 21434 -668.69801 -668.69801 30.731248 -156.56769 -129.97304 378.73448 -668.69801 0 Loop time of 0.020452 on 1 procs for 2 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.697993131 -668.698006421 -668.698006421 Force two-norm initial, final = 0.935681 0.537507 Force max component initial, final = 0.859465 0.413684 Final line search alpha, max atom move = 2.30532e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016856 | 0.016856 | 0.016856 | 0.0 | 82.42 Neigh | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 6.76 Comm | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001582 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21434 -668.6142 -668.6142 265.93415 -92.835299 -116.30566 1006.9434 -668.6142 0 21448 -668.62444 -668.62444 43.471549 18.091438 -8.5585443 120.88175 -668.62444 0 Loop time of 0.044786 on 1 procs for 14 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.614204838 -668.624436814 -668.624436814 Force two-norm initial, final = 1.21313 0.18943 Force max component initial, final = 1.09996 0.132006 Final line search alpha, max atom move = 3.26544e-07 4.31058e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031644 | 0.031644 | 0.031644 | 0.0 | 70.66 Neigh | 0.0082784 | 0.0082784 | 0.0082784 | 0.0 | 18.48 Comm | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003287 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21448 -668.55166 -668.55166 269.26023 138.17682 -61.240056 730.84393 -668.55166 0 21449 -668.55166 -668.55166 269.26023 138.17682 -61.240056 730.84393 -668.55166 0 Loop time of 0.0163801 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.551655634 -668.551655634 -668.551655634 Force two-norm initial, final = 0.871817 0.871817 Force max component initial, final = 0.798503 0.798503 Final line search alpha, max atom move = 1.19433e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013967 | 0.013967 | 0.013967 | 0.0 | 85.27 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.46 Comm | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.15 Other | | 0.001188 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21449 -668.48776 -668.48776 431.45494 174.38893 -162.0876 1282.0635 -668.48776 0 21500 -668.5023 -668.5023 -29.220987 -45.972317 -31.198088 -10.492556 -668.5023 0 21502 -668.50238 -668.50238 24.626182 -10.528131 29.679438 54.727241 -668.50238 0 Loop time of 0.0843031 on 1 procs for 53 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 = -668.487755318 -668.502376483 -668.502376483 Force two-norm initial, final = 1.49884 0.0888592 Force max component initial, final = 1.40075 0.0597716 Final line search alpha, max atom move = 1.1804e-06 7.05543e-08 Iterations, force evaluations = 53 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055722 | 0.055722 | 0.055722 | 0.0 | 66.10 Neigh | 0.019902 | 0.019902 | 0.019902 | 0.0 | 23.61 Comm | 0.0030584 | 0.0030584 | 0.0030584 | 0.0 | 3.63 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.07 Other | | 0.005535 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21502 -668.45797 -668.45797 94.667138 -60.565538 -109.53348 454.10043 -668.45797 0 21503 -668.45797 -668.45797 94.667138 -60.565538 -109.53348 454.10043 -668.45797 0 Loop time of 0.0167899 on 1 procs for 1 steps with 116 atoms 119.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.457973249 -668.457973249 -668.457973249 Force two-norm initial, final = 0.525343 0.525343 Force max component initial, final = 0.496315 0.496315 Final line search alpha, max atom move = 3.84302e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013936 | 0.013936 | 0.013936 | 0.0 | 83.00 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 6.51 Comm | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001274 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21503 -668.42676 -668.42676 126.27548 -155.37451 -235.13443 769.33537 -668.42676 0 21504 -668.42676 -668.42676 126.27548 -155.37451 -235.13443 769.33537 -668.42676 0 Loop time of 0.029835 on 1 procs for 1 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.426756746 -668.426756746 -668.426756746 Force two-norm initial, final = 0.909956 0.909956 Force max component initial, final = 0.840856 0.840856 Final line search alpha, max atom move = 1.13417e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026262 | 0.026262 | 0.026262 | 0.0 | 88.02 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 3.59 Comm | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.06 Other | | 0.001874 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21504 -668.41067 -668.41067 167.20262 -212.4313 -310.43638 1024.4755 -668.41067 0 21505 -668.41067 -668.41067 167.20262 -212.4313 -310.43638 1024.4755 -668.41067 0 Loop time of 0.030021 on 1 procs for 1 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.410665415 -668.410665415 -668.410665415 Force two-norm initial, final = 1.20907 1.20907 Force max component initial, final = 1.11971 1.11971 Final line search alpha, max atom move = 8.51712e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027056 | 0.027056 | 0.027056 | 0.0 | 90.12 Neigh | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 2.27 Comm | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.001681 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21505 -668.41068 -668.41068 248.02034 -178.94301 -310.03296 1233.037 -668.41068 0 21508 -668.41084 -668.41084 37.118512 72.583251 63.508113 -24.73583 -668.41084 0 Loop time of 0.039923 on 1 procs for 3 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.410684388 -668.410838551 -668.410838551 Force two-norm initial, final = 1.42017 0.241753 Force max component initial, final = 1.34766 0.0793598 Final line search alpha, max atom move = 1.97406e-07 1.56661e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032098 | 0.032098 | 0.032098 | 0.0 | 80.40 Neigh | 0.0032382 | 0.0032382 | 0.0032382 | 0.0 | 8.11 Comm | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.003683 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21508 -668.42714 -668.42714 148.71881 193.97194 139.29355 112.89093 -668.42714 0 21509 -668.42714 -668.42714 148.71881 193.97194 139.29355 112.89093 -668.42714 0 Loop time of 0.040436 on 1 procs for 1 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.427143764 -668.427143764 -668.427143764 Force two-norm initial, final = 0.362277 0.362277 Force max component initial, final = 0.212024 0.212024 Final line search alpha, max atom move = 8.99591e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038463 | 0.038463 | 0.038463 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.05 Other | | 0.001473 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21509 -668.45868 -668.45868 255.31343 351.37491 268.34556 146.21984 -668.45868 0 21510 -668.45868 -668.45868 255.31343 351.37491 268.34556 146.21984 -668.45868 0 Loop time of 0.0341151 on 1 procs for 1 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.458677178 -668.458677178 -668.458677178 Force two-norm initial, final = 0.546084 0.546084 Force max component initial, final = 0.384076 0.384076 Final line search alpha, max atom move = 2.48304e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031823 | 0.031823 | 0.031823 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Other | | 0.001708 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21510 -668.50359 -668.50359 297.80126 457.65088 412.69778 23.055127 -668.50359 0 21511 -668.50359 -668.50359 297.80126 457.65088 412.69778 23.055127 -668.50359 0 Loop time of 0.0372939 on 1 procs for 1 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.503587472 -668.503587472 -668.503587472 Force two-norm initial, final = 0.690557 0.690557 Force max component initial, final = 0.500242 0.500242 Final line search alpha, max atom move = 1.90642e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035289 | 0.035289 | 0.035289 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Other | | 0.001487 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21511 -668.5591 -668.5591 233.4011 442.78299 537.49832 -280.07802 -668.5591 0 21520 -668.56 -668.56 499.6067 447.50495 440.96245 610.35271 -668.56 0 Loop time of 0.0612209 on 1 procs for 9 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.559096987 -668.559996428 -668.559996428 Force two-norm initial, final = 0.831334 0.958924 Force max component initial, final = 0.587521 0.667384 Final line search alpha, max atom move = 7.14487e-09 4.76837e-09 Iterations, force evaluations = 9 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053394 | 0.053394 | 0.053394 | 0.0 | 87.22 Neigh | 0.0043082 | 0.0043082 | 0.0043082 | 0.0 | 7.04 Comm | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.002375 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21520 -668.62335 -668.62335 328.18088 320.16015 518.42778 145.95471 -668.62335 0 21521 -668.62335 -668.62335 328.18088 320.16015 518.42778 145.95471 -668.62335 0 Loop time of 0.0352831 on 1 procs for 1 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.623353828 -668.623353828 -668.623353828 Force two-norm initial, final = 0.703687 0.703687 Force max component initial, final = 0.566615 0.566615 Final line search alpha, max atom move = 1.68311e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032962 | 0.032962 | 0.032962 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Other | | 0.001705 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21521 -668.68991 -668.68991 109.84999 181.47409 544.02207 -395.94618 -668.68991 0 21525 -668.69048 -668.69048 443.82734 539.45116 598.62573 193.40513 -668.69048 0 Loop time of 0.0429862 on 1 procs for 4 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.689910864 -668.690484157 -668.690484157 Force two-norm initial, final = 0.836382 0.965138 Force max component initial, final = 0.594588 0.654081 Final line search alpha, max atom move = 1.07843e-08 7.05382e-09 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036637 | 0.036637 | 0.036637 | 0.0 | 85.23 Neigh | 0.0032771 | 0.0032771 | 0.0032771 | 0.0 | 7.62 Comm | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.002155 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21525 -668.7552 -668.7552 237.25293 485.20133 572.85098 -346.29352 -668.7552 0 21530 -668.7561 -668.7561 435.10035 486.3764 486.81963 332.10504 -668.7561 0 Loop time of 0.0580571 on 1 procs for 5 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.75519527 -668.756101223 -668.756101223 Force two-norm initial, final = 1.039 0.972934 Force max component initial, final = 0.626017 0.531871 Final line search alpha, max atom move = 8.96528e-09 4.76837e-09 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05241 | 0.05241 | 0.05241 | 0.0 | 90.27 Neigh | 0.00193 | 0.00193 | 0.00193 | 0.0 | 3.32 Comm | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.06 Other | | 0.002737 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21530 -668.81342 -668.81342 248.199 498.82875 413.01737 -167.24912 -668.81342 0 21545 -668.83162 -668.83162 118.4849 196.14922 -17.149728 176.4552 -668.83162 0 Loop time of 0.091001 on 1 procs for 15 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.813421122 -668.83162156 -668.83162156 Force two-norm initial, final = 0.983934 0.356173 Force max component initial, final = 0.545081 0.214291 Final line search alpha, max atom move = 8.90075e-08 1.90735e-08 Iterations, force evaluations = 15 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079686 | 0.079686 | 0.079686 | 0.0 | 87.57 Neigh | 0.0056152 | 0.0056152 | 0.0056152 | 0.0 | 6.17 Comm | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.06 Other | | 0.004081 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21545 -668.88508 -668.88508 -86.061606 207.67013 -137.04814 -328.80681 -668.88508 0 21555 -668.89047 -668.89047 94.518768 74.932303 68.373329 140.25067 -668.89047 0 Loop time of 0.053865 on 1 procs for 10 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.885080118 -668.890466709 -668.890466709 Force two-norm initial, final = 0.522073 0.230011 Force max component initial, final = 0.359258 0.153257 Final line search alpha, max atom move = 2.06424e-07 3.1636e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044739 | 0.044739 | 0.044739 | 0.0 | 83.06 Neigh | 0.0060403 | 0.0060403 | 0.0060403 | 0.0 | 11.21 Comm | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.002015 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21555 -668.93045 -668.93045 -108.90716 40.42337 -55.87308 -311.27177 -668.93045 0 21567 -668.93311 -668.93311 97.722738 -33.667231 34.390972 292.44447 -668.93311 0 Loop time of 0.0780439 on 1 procs for 12 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.930445975 -668.933113885 -668.933113885 Force two-norm initial, final = 0.403653 0.34771 Force max component initial, final = 0.340051 0.319547 Final line search alpha, max atom move = 5.42335e-08 1.73302e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051229 | 0.051229 | 0.051229 | 0.0 | 65.64 Neigh | 0.022706 | 0.022706 | 0.022706 | 0.0 | 29.09 Comm | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.05 Other | | 0.002749 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21567 -668.95467 -668.95467 -56.136234 -70.361098 -53.023093 -45.024511 -668.95467 0 21576 -668.95685 -668.95685 407.018 484.18095 385.22394 351.64911 -668.95685 0 Loop time of 0.0624678 on 1 procs for 9 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954667894 -668.956854301 -668.956854301 Force two-norm initial, final = 0.195438 0.784633 Force max component initial, final = 0.0768578 0.528838 Final line search alpha, max atom move = 1.25136e-08 6.61768e-09 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054242 | 0.054242 | 0.054242 | 0.0 | 86.83 Neigh | 0.0048103 | 0.0048103 | 0.0048103 | 0.0 | 7.70 Comm | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.002322 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21576 -668.95615 -668.95615 339.58699 483.42078 362.80237 172.53783 -668.95615 0 21577 -668.95615 -668.95615 339.58699 483.42078 362.80237 172.53783 -668.95615 0 Loop time of 0.0496941 on 1 procs for 1 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.956145076 -668.956145076 -668.956145076 Force two-norm initial, final = 0.696652 0.696652 Force max component initial, final = 0.527952 0.527952 Final line search alpha, max atom move = 1.80637e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047133 | 0.047133 | 0.047133 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.001948 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21577 -668.93207 -668.93207 364.151 513.46273 407.50982 171.48044 -668.93207 0 21578 -668.93207 -668.93207 364.151 513.46273 407.50982 171.48044 -668.93207 0 Loop time of 0.0318151 on 1 procs for 1 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.932069483 -668.932069483 -668.932069483 Force two-norm initial, final = 0.750536 0.750536 Force max component initial, final = 0.560761 0.560761 Final line search alpha, max atom move = 1.70068e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014767 | 0.014767 | 0.014767 | 0.0 | 46.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015645 | 0.015645 | 0.015645 | 0.0 | 49.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.05 Other | | 0.001386 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21578 -668.88678 -668.88678 454.55484 533.58512 499.89846 330.18093 -668.88678 0 21579 -668.88678 -668.88678 454.55484 533.58512 499.89846 330.18093 -668.88678 0 Loop time of 0.051517 on 1 procs for 1 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.88678104 -668.88678104 -668.88678104 Force two-norm initial, final = 0.896619 0.896619 Force max component initial, final = 0.582737 0.582737 Final line search alpha, max atom move = 8.18271e-09 4.76837e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048615 | 0.048615 | 0.048615 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Other | | 0.002226 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21579 -668.82318 -668.82318 572.23189 489.16031 606.76809 620.76726 -668.82318 0 21580 -668.82318 -668.82318 572.23189 489.16031 606.76809 620.76726 -668.82318 0 Loop time of 0.0487101 on 1 procs for 1 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.823175916 -668.823175916 -668.823175916 Force two-norm initial, final = 1.13622 1.13622 Force max component initial, final = 0.67795 0.67795 Final line search alpha, max atom move = 7.03351e-09 4.76837e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032871 | 0.032871 | 0.032871 | 0.0 | 67.48 Neigh | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 2.42 Comm | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Other | | 0.01402 | | | 28.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21580 -668.74384 -668.74384 697.8298 369.55624 699.48342 1024.4497 -668.74384 0 21582 -668.74384 -668.74384 202.24816 -88.925028 204.0764 491.59312 -668.74384 0 Loop time of 0.0339041 on 1 procs for 2 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.743836607 -668.74384076 -668.74384076 Force two-norm initial, final = 1.50269 0.779264 Force max component initial, final = 1.11882 0.536926 Final line search alpha, max atom move = 1.77617e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030031 | 0.030031 | 0.030031 | 0.0 | 88.58 Neigh | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 4.06 Comm | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.06 Other | | 0.001811 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21582 -668.65191 -668.65191 353.77868 -216.20348 264.35022 1013.1893 -668.65191 0 21591 -668.66958 -668.66958 223.18376 296.95926 164.20328 208.38875 -668.66958 0 Loop time of 0.076844 on 1 procs for 9 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.651906905 -668.669579421 -668.669579421 Force two-norm initial, final = 1.37619 0.461224 Force max component initial, final = 1.10672 0.324548 Final line search alpha, max atom move = 5.73676e-08 1.86186e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068373 | 0.068373 | 0.068373 | 0.0 | 88.98 Neigh | 0.0052633 | 0.0052633 | 0.0052633 | 0.0 | 6.85 Comm | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.04 Other | | 0.002098 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21591 -668.58179 -668.58179 421.50446 303.48431 174.44752 786.58155 -668.58179 0 21592 -668.58179 -668.58179 421.50446 303.48431 174.44752 786.58155 -668.58179 0 Loop time of 0.033746 on 1 procs for 1 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.581786617 -668.581786617 -668.581786617 Force two-norm initial, final = 0.986559 0.986559 Force max component initial, final = 0.859317 0.859317 Final line search alpha, max atom move = 1.10981e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030457 | 0.030457 | 0.030457 | 0.0 | 90.25 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 2.11 Comm | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.001937 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21592 -668.63694 -668.63694 267.46887 277.25544 258.69258 266.45859 -668.63694 0 21593 -668.63694 -668.63694 267.46887 277.25544 258.69258 266.45859 -668.63694 0 Loop time of 0.0497038 on 1 procs for 1 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.63694165 -668.63694165 -668.63694165 Force two-norm initial, final = 0.537075 0.537075 Force max component initial, final = 0.302893 0.302893 Final line search alpha, max atom move = 3.14855e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046031 | 0.046031 | 0.046031 | 0.0 | 92.61 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 2.25 Comm | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.001892 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21593 -668.55794 -668.55794 504.61373 395.79387 230.18539 887.86194 -668.55794 0 21594 -668.55794 -668.55794 504.61373 395.79387 230.18539 887.86194 -668.55794 0 Loop time of 0.0365989 on 1 procs for 1 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.557943263 -668.557943263 -668.557943263 Force two-norm initial, final = 1.14983 1.14983 Force max component initial, final = 0.969963 0.969963 Final line search alpha, max atom move = 4.91604e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017796 | 0.017796 | 0.017796 | 0.0 | 48.62 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 1.98 Comm | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.01745 | | | 47.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21594 -668.48584 -668.48584 708.7438 485.05769 151.47304 1489.7007 -668.48584 0 21596 -668.48585 -668.48585 690.65381 467.9708 135.76487 1468.2258 -668.48585 0 Loop time of 0.0478961 on 1 procs for 2 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.485842044 -668.485851128 -668.485851128 Force two-norm initial, final = 1.80403 1.77593 Force max component initial, final = 1.62745 1.604 Final line search alpha, max atom move = 2.97281e-09 4.76837e-09 Iterations, force evaluations = 2 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016004 | 0.016004 | 0.016004 | 0.0 | 33.41 Neigh | 0.017568 | 0.017568 | 0.017568 | 0.0 | 36.68 Comm | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.04 Other | | 0.0137 | | | 28.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21596 -668.42553 -668.42553 815.52054 451.62461 16.490895 1978.4461 -668.42553 0 21600 -668.42755 -668.42755 -397.67564 -877.59304 -1015.6364 700.20248 -668.42755 0 21618 -668.44932 -668.44932 224.59759 239.70012 292.12717 141.96547 -668.44932 0 Loop time of 0.106178 on 1 procs for 22 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.425529925 -668.449317999 -668.449317999 Force two-norm initial, final = 2.3214 0.452231 Force max component initial, final = 2.16141 0.319447 Final line search alpha, max atom move = 5.31228e-08 1.69699e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061078 | 0.061078 | 0.061078 | 0.0 | 57.52 Neigh | 0.027172 | 0.027172 | 0.027172 | 0.0 | 25.59 Comm | 0.0020621 | 0.0020621 | 0.0020621 | 0.0 | 1.94 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.04 Other | | 0.01581 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 32 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21618 -668.41032 -668.41032 272.47267 163.63763 157.4295 496.35089 -668.41032 0 21627 -668.41184 -668.41184 87.993939 103.68284 100.58822 59.710757 -668.41184 0 Loop time of 0.0555902 on 1 procs for 9 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.410321257 -668.4118382 -668.4118382 Force two-norm initial, final = 0.609577 0.209399 Force max component initial, final = 0.542489 0.11334 Final line search alpha, max atom move = 1.49352e-07 1.69275e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047802 | 0.047802 | 0.047802 | 0.0 | 85.99 Neigh | 0.0049775 | 0.0049775 | 0.0049775 | 0.0 | 8.95 Comm | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Other | | 0.001843 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21627 -668.38849 -668.38849 116.92476 27.054673 -1.6161605 325.33578 -668.38849 0 21634 -668.3892 -668.3892 192.54077 178.97383 275.71316 122.93533 -668.3892 0 Loop time of 0.061898 on 1 procs for 7 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.388485576 -668.389198987 -668.389198987 Force two-norm initial, final = 0.378122 0.392311 Force max component initial, final = 0.355624 0.301422 Final line search alpha, max atom move = 4.04341e-08 1.21877e-08 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054175 | 0.054175 | 0.054175 | 0.0 | 87.52 Neigh | 0.0042033 | 0.0042033 | 0.0042033 | 0.0 | 6.79 Comm | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.04 Other | | 0.002471 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21634 -668.38197 -668.38197 245.99059 169.46846 238.81146 329.69185 -668.38197 0 21635 -668.38197 -668.38197 245.99059 169.46846 238.81146 329.69185 -668.38197 0 Loop time of 0.036397 on 1 procs for 1 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.38196775 -668.38196775 -668.38196775 Force two-norm initial, final = 0.49132 0.49132 Force max component initial, final = 0.360381 0.360381 Final line search alpha, max atom move = 2.64629e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017106 | 0.017106 | 0.017106 | 0.0 | 47.00 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 1.92 Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.05 Other | | 0.01798 | | | 49.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21635 -668.39131 -668.39131 337.13433 250.65449 279.33601 481.41248 -668.39131 0 21645 -668.39227 -668.39227 132.62978 114.03397 124.59333 159.26204 -668.39227 0 Loop time of 0.0818419 on 1 procs for 10 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.391311101 -668.392272069 -668.392272069 Force two-norm initial, final = 0.675952 0.285147 Force max component initial, final = 0.526224 0.174082 Final line search alpha, max atom move = 1.09566e-07 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053396 | 0.053396 | 0.053396 | 0.0 | 65.24 Neigh | 0.02437 | 0.02437 | 0.02437 | 0.0 | 29.78 Comm | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.05 Other | | 0.002694 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21645 -668.41766 -668.41766 234.29157 255.74318 230.87237 216.25915 -668.41766 0 21646 -668.41766 -668.41766 234.29157 255.74318 230.87237 216.25915 -668.41766 0 Loop time of 0.0479541 on 1 procs for 1 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.417661894 -668.417661894 -668.417661894 Force two-norm initial, final = 0.461508 0.461508 Force max component initial, final = 0.279578 0.279578 Final line search alpha, max atom move = 3.41113e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044113 | 0.044113 | 0.044113 | 0.0 | 91.99 Neigh | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 1.85 Comm | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.0022 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21646 -668.45696 -668.45696 296.04019 381.13516 369.34775 137.63766 -668.45696 0 21647 -668.45696 -668.45696 296.04019 381.13516 369.34775 137.63766 -668.45696 0 Loop time of 0.034626 on 1 procs for 1 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.456958241 -668.456958241 -668.456958241 Force two-norm initial, final = 0.612771 0.612771 Force max component initial, final = 0.416656 0.416656 Final line search alpha, max atom move = 2.28888e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032349 | 0.032349 | 0.032349 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.001689 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21647 -668.50736 -668.50736 266.47828 405.88149 502.50275 -108.9494 -668.50736 0 21669 -668.50935 -668.50935 57.037387 55.910559 59.675961 55.525642 -668.50935 0 Loop time of 0.0973439 on 1 procs for 22 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.507364721 -668.509347328 -668.509347328 Force two-norm initial, final = 0.740402 0.119998 Force max component initial, final = 0.549334 0.0652284 Final line search alpha, max atom move = 7.47365e-07 4.87494e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066901 | 0.066901 | 0.066901 | 0.0 | 68.73 Neigh | 0.02515 | 0.02515 | 0.02515 | 0.0 | 25.84 Comm | 0.0016427 | 0.0016427 | 0.0016427 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.04 Other | | 0.003612 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21669 -668.56964 -668.56964 -84.399584 -43.230329 157.65802 -367.62644 -668.56964 0 21679 -668.57066 -668.57066 50.089192 43.232503 45.347649 61.687423 -668.57066 0 Loop time of 0.0590749 on 1 procs for 10 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.569643273 -668.570656922 -668.570656922 Force two-norm initial, final = 0.465552 0.110811 Force max component initial, final = 0.4019 0.0674477 Final line search alpha, max atom move = 7.24268e-07 4.88502e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034181 | 0.034181 | 0.034181 | 0.0 | 57.86 Neigh | 0.021676 | 0.021676 | 0.021676 | 0.0 | 36.69 Comm | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.002162 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21679 -668.63769 -668.63769 -163.96378 -109.88329 95.864615 -477.87267 -668.63769 0 21689 -668.63984 -668.63984 125.10643 108.04654 146.68513 120.58763 -668.63984 0 Loop time of 0.038172 on 1 procs for 10 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.637686122 -668.639843062 -668.639843062 Force two-norm initial, final = 0.59097 0.255951 Force max component initial, final = 0.522384 0.160306 Final line search alpha, max atom move = 1.44091e-07 2.30987e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032389 | 0.032389 | 0.032389 | 0.0 | 84.85 Neigh | 0.0031214 | 0.0031214 | 0.0031214 | 0.0 | 8.18 Comm | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Other | | 0.001807 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21689 -668.71032 -668.71032 -96.869662 23.480432 144.87402 -458.96344 -668.71032 0 21699 -668.71393 -668.71393 88.457298 132.15895 221.86617 -88.653226 -668.71393 0 Loop time of 0.083658 on 1 procs for 10 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.710322904 -668.71393156 -668.71393156 Force two-norm initial, final = 0.589523 0.316413 Force max component initial, final = 0.50164 0.24246 Final line search alpha, max atom move = 7.38594e-08 1.79079e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055049 | 0.055049 | 0.055049 | 0.0 | 65.80 Neigh | 0.024082 | 0.024082 | 0.024082 | 0.0 | 28.79 Comm | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.05 Other | | 0.003006 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 17 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21699 -668.783 -668.783 -110.59074 154.44639 169.05888 -655.27749 -668.783 0 21700 -668.78338 -668.78338 338.72331 404.11435 406.37764 205.67793 -668.78338 0 21701 -668.78338 -668.78338 338.72331 404.11435 406.37764 205.67793 -668.78338 0 Loop time of 0.0507121 on 1 procs for 2 steps with 116 atoms 31.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.782998255 -668.783377874 -668.783377874 Force two-norm initial, final = 0.794406 0.706189 Force max component initial, final = 0.716114 0.443993 Final line search alpha, max atom move = 1.65875e-08 7.36472e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047534 | 0.047534 | 0.047534 | 0.0 | 93.73 Neigh | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 2.19 Comm | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 1.08 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Other | | 0.001482 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21701 -668.84178 -668.84178 144.18867 436.09128 313.28878 -316.81405 -668.84178 0 21705 -668.84238 -668.84238 509.36548 551.19352 548.634 428.26893 -668.84238 0 Loop time of 0.035738 on 1 procs for 4 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.841776527 -668.842379493 -668.842379493 Force two-norm initial, final = 0.785347 1.0435 Force max component initial, final = 0.476498 0.602104 Final line search alpha, max atom move = 9.03861e-09 5.44218e-09 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018817 | 0.018817 | 0.018817 | 0.0 | 52.65 Neigh | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 5.91 Comm | 0.000705 | 0.000705 | 0.000705 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Other | | 0.01408 | | | 39.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21705 -668.88695 -668.88695 304.00697 521.26581 434.06809 -43.31299 -668.88695 0 21706 -668.88695 -668.88695 304.00697 521.26581 434.06809 -43.31299 -668.88695 0 Loop time of 0.0354099 on 1 procs for 1 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.88694671 -668.88694671 -668.88694671 Force two-norm initial, final = 0.906086 0.906086 Force max component initial, final = 0.569485 0.569485 Final line search alpha, max atom move = 8.37313e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033297 | 0.033297 | 0.033297 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.001549 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21706 -668.91524 -668.91524 114.27918 441.5764 331.43785 -430.17673 -668.91524 0 21736 -668.94365 -668.94365 26.316632 6.7194976 25.195172 47.035227 -668.94365 0 Loop time of 0.127563 on 1 procs for 30 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.915244227 -668.943652021 -668.943652021 Force two-norm initial, final = 0.984176 0.110903 Force max component initial, final = 0.482424 0.0514039 Final line search alpha, max atom move = 8.36463e-07 4.29975e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097021 | 0.097021 | 0.097021 | 0.0 | 76.06 Neigh | 0.02405 | 0.02405 | 0.02405 | 0.0 | 18.85 Comm | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.05 Other | | 0.004304 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21736 -668.95848 -668.95848 -106.8906 -39.949111 -25.050511 -255.67218 -668.95848 0 21743 -668.95963 -668.95963 300.68948 372.93668 367.76865 161.36309 -668.95963 0 Loop time of 0.0611081 on 1 procs for 7 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.958477087 -668.959633814 -668.959633814 Force two-norm initial, final = 0.312887 0.607472 Force max component initial, final = 0.279269 0.407302 Final line search alpha, max atom move = 2.11924e-08 8.63172e-09 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051672 | 0.051672 | 0.051672 | 0.0 | 84.56 Neigh | 0.0057449 | 0.0057449 | 0.0057449 | 0.0 | 9.40 Comm | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.05 Other | | 0.002549 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21743 -668.95105 -668.95105 260.97974 363.42966 387.18092 32.328629 -668.95105 0 21744 -668.95105 -668.95105 260.97974 363.42966 387.18092 32.328629 -668.95105 0 Loop time of 0.053997 on 1 procs for 1 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.95104755 -668.95104755 -668.95104755 Force two-norm initial, final = 0.593349 0.593349 Force max component initial, final = 0.422843 0.422843 Final line search alpha, max atom move = 2.25539e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051257 | 0.051257 | 0.051257 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.07 Other | | 0.002092 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21744 -668.91934 -668.91934 307.70709 374.08108 467.75333 81.286871 -668.91934 0 21745 -668.91934 -668.91934 307.70709 374.08108 467.75333 81.286871 -668.91934 0 Loop time of 0.0339739 on 1 procs for 1 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.919335431 -668.919335431 -668.919335431 Force two-norm initial, final = 0.681742 0.681742 Force max component initial, final = 0.510836 0.510836 Final line search alpha, max atom move = 1.86689e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031391 | 0.031391 | 0.031391 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.001958 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21745 -668.86727 -668.86727 409.28137 357.92271 582.88937 287.03203 -668.86727 0 21749 -668.86729 -668.86729 314.87405 264.70026 481.08915 198.83275 -668.86729 0 Loop time of 0.0535409 on 1 procs for 4 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.867274809 -668.867291659 -668.867291659 Force two-norm initial, final = 0.857293 0.696743 Force max component initial, final = 0.636577 0.525409 Final line search alpha, max atom move = 1.81511e-08 9.53674e-09 Iterations, force evaluations = 4 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050481 | 0.050481 | 0.050481 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.002326 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21749 -668.79785 -668.79785 438.22735 181.45549 597.06754 536.15901 -668.79785 0 21750 -668.79785 -668.79785 438.22735 181.45549 597.06754 536.15901 -668.79785 0 Loop time of 0.0545139 on 1 procs for 1 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.79784904 -668.79784904 -668.79784904 Force two-norm initial, final = 1.00104 1.00104 Force max component initial, final = 0.652083 0.652083 Final line search alpha, max atom move = 7.31252e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03509 | 0.03509 | 0.03509 | 0.0 | 64.37 Neigh | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 1.96 Comm | 0.01632 | 0.01632 | 0.01632 | 0.0 | 29.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.05 Other | | 0.002008 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21750 -668.71375 -668.71375 580.53092 56.922339 687.88513 996.78528 -668.71375 0 21763 -668.72823 -668.72823 445.87583 398.78468 485.88061 452.96222 -668.72823 0 Loop time of 0.07025 on 1 procs for 13 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.71375441 -668.728229788 -668.728229788 Force two-norm initial, final = 1.4711 0.848458 Force max component initial, final = 1.08863 0.530642 Final line search alpha, max atom move = 1.05548e-08 5.60083e-09 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05943 | 0.05943 | 0.05943 | 0.0 | 84.60 Neigh | 0.0059955 | 0.0059955 | 0.0059955 | 0.0 | 8.53 Comm | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.05 Other | | 0.003386 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21763 -668.64354 -668.64354 619.02867 353.61619 523.42336 980.04647 -668.64354 0 21765 -668.64355 -668.64355 194.30647 -42.226816 110.43381 514.7124 -668.64355 0 Loop time of 0.0359828 on 1 procs for 2 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.643538006 -668.643554256 -668.643554256 Force two-norm initial, final = 1.29803 0.629349 Force max component initial, final = 1.0705 0.562258 Final line search alpha, max atom move = 1.69615e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031972 | 0.031972 | 0.031972 | 0.0 | 88.85 Neigh | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 4.82 Comm | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.001624 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21765 -668.55607 -668.55607 425.47814 26.367915 105.14062 1144.9259 -668.55607 0 21766 -668.55607 -668.55607 425.47814 26.367915 105.14062 1144.9259 -668.55607 0 Loop time of 0.0462918 on 1 procs for 1 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.556074511 -668.556074511 -668.556074511 Force two-norm initial, final = 1.34592 1.34592 Force max component initial, final = 1.25079 1.25079 Final line search alpha, max atom move = 3.8123e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030482 | 0.030482 | 0.030482 | 0.0 | 65.85 Neigh | 0.001065 | 0.001065 | 0.001065 | 0.0 | 2.30 Comm | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Other | | 0.01405 | | | 30.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21766 -668.47302 -668.47302 662.87626 136.69262 52.721994 1799.2142 -668.47302 0 21800 -668.49555 -668.49555 -38.235463 -64.18576 -36.590811 -13.929819 -668.49555 0 21814 -668.49643 -668.49643 105.97962 97.437066 122.38596 98.115822 -668.49643 0 Loop time of 0.17592 on 1 procs for 48 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.473024784 -668.49642805 -668.49642805 Force two-norm initial, final = 2.0946 0.205754 Force max component initial, final = 1.96557 0.133805 Final line search alpha, max atom move = 2.1647e-07 2.89648e-08 Iterations, force evaluations = 48 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10579 | 0.10579 | 0.10579 | 0.0 | 60.13 Neigh | 0.032052 | 0.032052 | 0.032052 | 0.0 | 18.22 Comm | 0.0032704 | 0.0032704 | 0.0032704 | 0.0 | 1.86 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.05 Other | | 0.03471 | | | 19.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21814 -668.43637 -668.43637 266.86207 172.64809 14.730527 613.2076 -668.43637 0 21815 -668.43637 -668.43637 266.86207 172.64809 14.730527 613.2076 -668.43637 0 Loop time of 0.047663 on 1 procs for 1 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.436368474 -668.436368474 -668.436368474 Force two-norm initial, final = 0.71143 0.71143 Force max component initial, final = 0.670199 0.670199 Final line search alpha, max atom move = 1.42297e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031681 | 0.031681 | 0.031681 | 0.0 | 66.47 Neigh | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 2.35 Comm | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.05 Other | | 0.01419 | | | 29.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21815 -668.38802 -668.38802 351.13576 139.79025 -114.15028 1027.7673 -668.38802 0 21825 -668.39071 -668.39071 95.862187 30.003835 11.19252 246.39021 -668.39071 0 Loop time of 0.084316 on 1 procs for 10 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.388018344 -668.390707814 -668.390707814 Force two-norm initial, final = 1.16861 0.302344 Force max component initial, final = 1.12329 0.269231 Final line search alpha, max atom move = 7.08442e-08 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057929 | 0.057929 | 0.057929 | 0.0 | 68.70 Neigh | 0.022091 | 0.022091 | 0.022091 | 0.0 | 26.20 Comm | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Other | | 0.002914 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21825 -668.35878 -668.35878 131.40923 -46.80624 -105.4864 546.52033 -668.35878 0 21843 -668.36093 -668.36093 24.844084 23.927031 23.72158 26.88364 -668.36093 0 Loop time of 0.0897262 on 1 procs for 18 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.358779963 -668.360927513 -668.360927513 Force two-norm initial, final = 0.624805 0.0856093 Force max component initial, final = 0.597425 0.0293803 Final line search alpha, max atom move = 1.29838e-06 3.8147e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062893 | 0.062893 | 0.062893 | 0.0 | 70.09 Neigh | 0.021849 | 0.021849 | 0.021849 | 0.0 | 24.35 Comm | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Other | | 0.003302 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21843 -668.34553 -668.34553 61.043636 -19.018215 -44.461427 246.61055 -668.34553 0 21844 -668.34553 -668.34553 61.043636 -19.018215 -44.461427 246.61055 -668.34553 0 Loop time of 0.0548649 on 1 procs for 1 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.345532434 -668.345532434 -668.345532434 Force two-norm initial, final = 0.287609 0.287609 Force max component initial, final = 0.269604 0.269604 Final line search alpha, max atom move = 1.41493e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051039 | 0.051039 | 0.051039 | 0.0 | 93.03 Neigh | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 1.89 Comm | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.04 Other | | 0.002081 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21844 -668.34727 -668.34727 128.19683 18.97138 -42.248841 407.86794 -668.34727 0 21847 -668.3473 -668.3473 134.26463 113.30533 97.338305 192.15026 -668.3473 0 Loop time of 0.0498891 on 1 procs for 3 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.347271513 -668.347295554 -668.347295554 Force two-norm initial, final = 0.459663 0.284067 Force max component initial, final = 0.445897 0.210035 Final line search alpha, max atom move = 1.05174e-07 2.20902e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043748 | 0.043748 | 0.043748 | 0.0 | 87.69 Neigh | 0.0031719 | 0.0031719 | 0.0031719 | 0.0 | 6.36 Comm | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.05 Other | | 0.002119 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21847 -668.36607 -668.36607 225.15157 228.20925 169.27195 277.97349 -668.36607 0 21848 -668.36607 -668.36607 225.15157 228.20925 169.27195 277.97349 -668.36607 0 Loop time of 0.0322981 on 1 procs for 1 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.366072305 -668.366072305 -668.366072305 Force two-norm initial, final = 0.447357 0.447357 Force max component initial, final = 0.303892 0.303892 Final line search alpha, max atom move = 3.1382e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029774 | 0.029774 | 0.029774 | 0.0 | 92.18 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 2.16 Comm | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.001331 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21848 -668.40038 -668.40038 297.50121 360.97642 285.49796 246.02926 -668.40038 0 21849 -668.40038 -668.40038 297.50121 360.97642 285.49796 246.02926 -668.40038 0 Loop time of 0.036659 on 1 procs for 1 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.400379201 -668.400379201 -668.400379201 Force two-norm initial, final = 0.581725 0.581725 Force max component initial, final = 0.394634 0.394634 Final line search alpha, max atom move = 2.4166e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034168 | 0.034168 | 0.034168 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.001868 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21849 -668.44762 -668.44762 295.54015 425.26236 412.17258 49.185504 -668.44762 0 21872 -668.44942 -668.44942 65.049516 57.341043 60.811942 76.995563 -668.44942 0 Loop time of 0.0962281 on 1 procs for 23 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.447622337 -668.449421877 -668.449421877 Force two-norm initial, final = 0.669426 0.140338 Force max component initial, final = 0.464914 0.0841911 Final line search alpha, max atom move = 3.41458e-07 2.87477e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049864 | 0.049864 | 0.049864 | 0.0 | 51.82 Neigh | 0.027581 | 0.027581 | 0.027581 | 0.0 | 28.66 Comm | 0.014522 | 0.014522 | 0.014522 | 0.0 | 15.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.05 Other | | 0.004214 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21872 -668.50735 -668.50735 -45.447356 -1.1709363 168.36775 -303.53888 -668.50735 0 21874 -668.50744 -668.50744 160.56141 160.84667 199.40697 121.4306 -668.50744 0 Loop time of 0.053473 on 1 procs for 2 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.507354843 -668.507436573 -668.507436573 Force two-norm initial, final = 0.39935 0.333826 Force max component initial, final = 0.331862 0.217976 Final line search alpha, max atom move = 5.71726e-08 1.24622e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034061 | 0.034061 | 0.034061 | 0.0 | 63.70 Neigh | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 1.98 Comm | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Other | | 0.01765 | | | 33.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21874 -668.57232 -668.57232 -40.708002 7.1513486 269.17806 -398.45342 -668.57232 0 21877 -668.57258 -668.57258 168.21613 143.14771 127.02979 234.4709 -668.57258 0 Loop time of 0.051579 on 1 procs for 3 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.572316225 -668.572580299 -668.572580299 Force two-norm initial, final = 0.604234 0.44374 Force max component initial, final = 0.435599 0.256388 Final line search alpha, max atom move = 3.71966e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047104 | 0.047104 | 0.047104 | 0.0 | 91.32 Neigh | 0.0017774 | 0.0017774 | 0.0017774 | 0.0 | 3.45 Comm | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.06 Other | | 0.001928 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21877 -668.64078 -668.64078 -61.158232 4.5317644 155.40945 -343.41591 -668.64078 0 21893 -668.65221 -668.65221 -4.6598431 -63.895129 -17.729232 67.644831 -668.65221 0 Loop time of 0.089462 on 1 procs for 16 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.640784401 -668.652210111 -668.652210111 Force two-norm initial, final = 0.639181 0.131657 Force max component initial, final = 0.3754 0.0739533 Final line search alpha, max atom move = 5.15825e-07 3.8147e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044033 | 0.044033 | 0.044033 | 0.0 | 49.22 Neigh | 0.024035 | 0.024035 | 0.024035 | 0.0 | 26.87 Comm | 0.0015545 | 0.0015545 | 0.0015545 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Other | | 0.0198 | | | 22.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21893 -668.72708 -668.72708 -213.28391 -65.279194 -40.249725 -534.32282 -668.72708 0 21900 -668.72948 -668.72948 178.63627 190.55101 173.68202 171.67578 -668.72948 0 21901 -668.72948 -668.72948 178.63627 190.55101 173.68202 171.67578 -668.72948 0 Loop time of 0.0610292 on 1 procs for 8 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.727080049 -668.729476215 -668.729476215 Force two-norm initial, final = 0.636751 0.35416 Force max component initial, final = 0.583992 0.208219 Final line search alpha, max atom move = 9.16032e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051476 | 0.051476 | 0.051476 | 0.0 | 84.35 Neigh | 0.0057716 | 0.0057716 | 0.0057716 | 0.0 | 9.46 Comm | 0.001205 | 0.001205 | 0.001205 | 0.0 | 1.97 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.06 Other | | 0.002515 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21901 -668.79847 -668.79847 -15.229297 251.07737 108.32453 -405.08979 -668.79847 0 21904 -668.79875 -668.79875 62.378569 26.120471 29.905071 131.11017 -668.79875 0 Loop time of 0.0575821 on 1 procs for 3 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.798471668 -668.798752509 -668.798752509 Force two-norm initial, final = 0.59569 0.302459 Force max component initial, final = 0.442664 0.143312 Final line search alpha, max atom move = 1.33091e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05229 | 0.05229 | 0.05229 | 0.0 | 90.81 Neigh | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 3.74 Comm | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.06 Other | | 0.002273 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21904 -668.8551 -668.8551 -143.50402 38.728101 -65.805584 -403.43457 -668.8551 0 21927 -668.86766 -668.86766 127.87685 22.935778 67.307656 293.38711 -668.86766 0 Loop time of 0.120789 on 1 procs for 23 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.855104016 -668.867664054 -668.867664054 Force two-norm initial, final = 0.614273 0.338847 Force max component initial, final = 0.44084 0.320641 Final line search alpha, max atom move = 5.94854e-08 1.90735e-08 Iterations, force evaluations = 23 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088857 | 0.088857 | 0.088857 | 0.0 | 73.56 Neigh | 0.025753 | 0.025753 | 0.025753 | 0.0 | 21.32 Comm | 0.0021224 | 0.0021224 | 0.0021224 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.04 Other | | 0.004008 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21927 -668.9156 -668.9156 -102.39633 -36.718846 -38.46973 -232.00041 -668.9156 0 21936 -668.91767 -668.91767 49.888458 34.464832 32.864917 82.335625 -668.91767 0 Loop time of 0.0630829 on 1 procs for 9 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.915600995 -668.917667692 -668.917667692 Force two-norm initial, final = 0.315474 0.153337 Force max component initial, final = 0.25345 0.0899527 Final line search alpha, max atom move = 2.92142e-07 2.6279e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024727 | 0.024727 | 0.024727 | 0.0 | 39.20 Neigh | 0.018147 | 0.018147 | 0.018147 | 0.0 | 28.77 Comm | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Other | | 0.01896 | | | 30.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21936 -668.94847 -668.94847 -146.44844 -55.186997 -38.430999 -345.72731 -668.94847 0 21945 -668.95134 -668.95134 35.782337 3.2151338 10.781084 93.350793 -668.95134 0 Loop time of 0.0816798 on 1 procs for 9 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.948465943 -668.951339388 -668.951339388 Force two-norm initial, final = 0.410691 0.145907 Force max component initial, final = 0.377654 0.101984 Final line search alpha, max atom move = 3.90898e-07 3.98653e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05796 | 0.05796 | 0.05796 | 0.0 | 70.96 Neigh | 0.01931 | 0.01931 | 0.01931 | 0.0 | 23.64 Comm | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.04 Other | | 0.002939 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21945 -668.961 -668.961 -81.100838 -61.077259 3.9904923 -186.21575 -668.961 0 21958 -668.96248 -668.96248 79.716848 199.74719 -12.419602 51.822957 -668.96248 0 Loop time of 0.08621 on 1 procs for 13 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.961004818 -668.962483439 -668.962483439 Force two-norm initial, final = 0.236163 0.257508 Force max component initial, final = 0.203386 0.21817 Final line search alpha, max atom move = 1.7485e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0741 | 0.0741 | 0.0741 | 0.0 | 85.95 Neigh | 0.0073249 | 0.0073249 | 0.0073249 | 0.0 | 8.50 Comm | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.05 Other | | 0.003258 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21958 -668.94807 -668.94807 58.586068 169.41539 49.529122 -43.186308 -668.94807 0 21959 -668.94807 -668.94807 58.586068 169.41539 49.529122 -43.186308 -668.94807 0 Loop time of 0.0320339 on 1 procs for 1 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.948065598 -668.948065598 -668.948065598 Force two-norm initial, final = 0.240751 0.240751 Force max component initial, final = 0.185024 0.185024 Final line search alpha, max atom move = 2.06173e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030245 | 0.030245 | 0.030245 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.06 Other | | 0.001346 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21959 -668.91118 -668.91118 119.81953 151.22692 164.51813 43.713526 -668.91118 0 21960 -668.91118 -668.91118 119.81953 151.22692 164.51813 43.713526 -668.91118 0 Loop time of 0.034544 on 1 procs for 1 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.911181924 -668.911181924 -668.911181924 Force two-norm initial, final = 0.308763 0.308763 Force max component initial, final = 0.179676 0.179676 Final line search alpha, max atom move = 1.06155e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032238 | 0.032238 | 0.032238 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001755 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21960 -668.85491 -668.85491 228.56502 99.322241 299.76847 286.60436 -668.85491 0 21961 -668.85491 -668.85491 228.56502 99.322241 299.76847 286.60436 -668.85491 0 Loop time of 0.0532489 on 1 procs for 1 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.854908599 -668.854908599 -668.854908599 Force two-norm initial, final = 0.552183 0.552183 Force max component initial, final = 0.327387 0.327387 Final line search alpha, max atom move = 2.91299e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049011 | 0.049011 | 0.049011 | 0.0 | 92.04 Neigh | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 2.03 Comm | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.002403 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21961 -668.78222 -668.78222 363.24465 -0.48440314 421.04885 669.16952 -668.78222 0 21964 -668.78243 -668.78243 190.54911 465.77316 183.2316 -77.357441 -668.78243 0 Loop time of 0.0403161 on 1 procs for 3 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.782220222 -668.782426613 -668.782426613 Force two-norm initial, final = 0.980091 0.715537 Force max component initial, final = 0.730822 0.508941 Final line search alpha, max atom move = 1.95268e-08 9.93801e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035824 | 0.035824 | 0.035824 | 0.0 | 88.86 Neigh | 0.0017607 | 0.0017607 | 0.0017607 | 0.0 | 4.37 Comm | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.06 Other | | 0.001975 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21964 -668.69709 -668.69709 358.77285 372.47879 267.95796 435.8818 -668.69709 0 21965 -668.69709 -668.69709 358.77285 372.47879 267.95796 435.8818 -668.69709 0 Loop time of 0.049654 on 1 procs for 1 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.69709492 -668.69709492 -668.69709492 Force two-norm initial, final = 0.955638 0.955638 Force max component initial, final = 0.476073 0.476073 Final line search alpha, max atom move = 1.00161e-08 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030861 | 0.030861 | 0.030861 | 0.0 | 62.15 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 1.37 Comm | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.05 Other | | 0.01757 | | | 35.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21965 -668.60442 -668.60442 579.78163 361.51402 305.79047 1072.0404 -668.60442 0 21966 -668.60442 -668.60442 579.78163 361.51402 305.79047 1072.0404 -668.60442 0 Loop time of 0.0326159 on 1 procs for 1 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.604421825 -668.604421825 -668.604421825 Force two-norm initial, final = 1.56172 1.56172 Force max component initial, final = 1.17089 1.17089 Final line search alpha, max atom move = 4.07244e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030023 | 0.030023 | 0.030023 | 0.0 | 92.05 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 2.44 Comm | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Other | | 0.001297 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21966 -668.66853 -668.66853 381.17546 310.82952 365.68299 467.01386 -668.66853 0 21967 -668.66853 -668.66853 381.17546 310.82952 365.68299 467.01386 -668.66853 0 Loop time of 0.0316172 on 1 procs for 1 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.668530558 -668.668530558 -668.668530558 Force two-norm initial, final = 1.03627 1.03627 Force max component initial, final = 0.510076 0.510076 Final line search alpha, max atom move = 9.34836e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016497 | 0.016497 | 0.016497 | 0.0 | 52.18 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 2.26 Comm | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.01384 | | | 43.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21967 -668.58543 -668.58543 626.86904 385.8897 360.47303 1134.2444 -668.58543 0 21968 -668.58543 -668.58543 626.86904 385.8897 360.47303 1134.2444 -668.58543 0 Loop time of 0.0534651 on 1 procs for 1 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.585426619 -668.585426619 -668.585426619 Force two-norm initial, final = 1.66421 1.66421 Force max component initial, final = 1.23883 1.23883 Final line search alpha, max atom move = 3.8491e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049314 | 0.049314 | 0.049314 | 0.0 | 92.24 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 1.99 Comm | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.06 Other | | 0.002302 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21968 -668.51037 -668.51037 835.22849 423.39759 305.41861 1776.8693 -668.51037 0 21991 -668.55863 -668.55863 178.72174 135.35154 237.98217 162.8315 -668.55863 0 Loop time of 0.120492 on 1 procs for 23 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.510372574 -668.55862979 -668.55862979 Force two-norm initial, final = 2.32147 0.3627 Force max component initial, final = 1.94071 0.260138 Final line search alpha, max atom move = 8.28295e-08 2.15471e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066396 | 0.066396 | 0.066396 | 0.0 | 55.10 Neigh | 0.0481 | 0.0481 | 0.0481 | 0.0 | 39.92 Comm | 0.0021601 | 0.0021601 | 0.0021601 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Other | | 0.003788 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 29 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21991 -668.51046 -668.51046 278.23955 112.92884 112.31558 609.47424 -668.51046 0 21992 -668.51046 -668.51046 278.23955 112.92884 112.31558 609.47424 -668.51046 0 Loop time of 0.0316939 on 1 procs for 1 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.510462055 -668.510462055 -668.510462055 Force two-norm initial, final = 0.695845 0.695845 Force max component initial, final = 0.66601 0.66601 Final line search alpha, max atom move = 1.43192e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029323 | 0.029323 | 0.029323 | 0.0 | 92.52 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 2.22 Comm | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Other | | 0.001206 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21992 -668.47436 -668.47436 325.36937 17.3202 -15.327778 974.1157 -668.47436 0 22000 -668.47577 -668.47577 77.296573 -39.15291 15.225397 255.81723 -668.47577 0 22038 -668.4777 -668.4777 124.27999 59.077076 120.21859 193.54432 -668.4777 0 Loop time of 0.180421 on 1 procs for 46 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.474362598 -668.47770472 -668.47770472 Force two-norm initial, final = 1.07642 0.261297 Force max component initial, final = 1.06448 0.21143 Final line search alpha, max atom move = 9.68158e-08 2.04698e-08 Iterations, force evaluations = 46 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095557 | 0.095557 | 0.095557 | 0.0 | 52.96 Neigh | 0.075191 | 0.075191 | 0.075191 | 0.0 | 41.68 Comm | 0.0036643 | 0.0036643 | 0.0036643 | 0.0 | 2.03 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Other | | 0.005922 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 60 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22038 -668.45695 -668.45695 162.76569 -19.488374 28.915189 478.87024 -668.45695 0 22041 -668.45698 -668.45698 91.149295 62.251135 71.533392 139.66336 -668.45698 0 Loop time of 0.0517089 on 1 procs for 3 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.456947537 -668.456984708 -668.456984708 Force two-norm initial, final = 0.530776 0.200728 Force max component initial, final = 0.523367 0.152617 Final line search alpha, max atom move = 1.5061e-07 2.29856e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046319 | 0.046319 | 0.046319 | 0.0 | 89.58 Neigh | 0.0028262 | 0.0028262 | 0.0028262 | 0.0 | 5.47 Comm | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Other | | 0.001763 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22041 -668.45106 -668.45106 157.79492 57.359489 43.254166 372.7711 -668.45106 0 22042 -668.45106 -668.45106 157.79492 57.359489 43.254166 372.7711 -668.45106 0 Loop time of 0.0370221 on 1 procs for 1 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.451059504 -668.451059504 -668.451059504 Force two-norm initial, final = 0.427617 0.427617 Force max component initial, final = 0.407422 0.407422 Final line search alpha, max atom move = 4.68151e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018139 | 0.018139 | 0.018139 | 0.0 | 49.00 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 1.86 Comm | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.01756 | | | 47.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22042 -668.46033 -668.46033 262.97404 145.94473 89.137821 553.83958 -668.46033 0 22043 -668.46033 -668.46033 262.97404 145.94473 89.137821 553.83958 -668.46033 0 Loop time of 0.0310731 on 1 procs for 1 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.460332125 -668.460332125 -668.460332125 Force two-norm initial, final = 0.64397 0.64397 Force max component initial, final = 0.605321 0.605321 Final line search alpha, max atom move = 1.57549e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027874 | 0.027874 | 0.027874 | 0.0 | 89.70 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 3.48 Comm | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.001544 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22043 -668.48436 -668.48436 381.01648 297.89371 195.7784 649.37732 -668.48436 0 22044 -668.48436 -668.48436 381.01648 297.89371 195.7784 649.37732 -668.48436 0 Loop time of 0.048445 on 1 procs for 1 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.484355225 -668.484355225 -668.484355225 Force two-norm initial, final = 0.817026 0.817026 Force max component initial, final = 0.709739 0.709739 Final line search alpha, max atom move = 1.3437e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045561 | 0.045561 | 0.045561 | 0.0 | 94.05 Neigh | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 1.46 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.03 Other | | 0.001582 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22044 -668.52184 -668.52184 464.88206 440.66735 335.98644 617.9924 -668.52184 0 22045 -668.52184 -668.52184 464.88206 440.66735 335.98644 617.9924 -668.52184 0 Loop time of 0.0353529 on 1 procs for 1 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.521835278 -668.521835278 -668.521835278 Force two-norm initial, final = 0.911331 0.911331 Force max component initial, final = 0.675437 0.675437 Final line search alpha, max atom move = 1.41194e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031637 | 0.031637 | 0.031637 | 0.0 | 89.49 Neigh | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 3.05 Comm | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.001894 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22045 -668.57052 -668.57052 460.58177 489.42624 472.77911 419.53996 -668.57052 0 22046 -668.57052 -668.57052 460.58177 489.42624 472.77911 419.53996 -668.57052 0 Loop time of 0.051877 on 1 procs for 1 steps with 116 atoms 23.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.57052348 -668.57052348 -668.57052348 Force two-norm initial, final = 0.879971 0.879971 Force max component initial, final = 0.53492 0.53492 Final line search alpha, max atom move = 8.91417e-09 4.76837e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049272 | 0.049272 | 0.049272 | 0.0 | 94.98 Neigh | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 1.59 Comm | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Other | | 0.001241 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22046 -668.62742 -668.62742 342.76138 405.86276 573.78753 48.633857 -668.62742 0 22047 -668.62742 -668.62742 342.76138 405.86276 573.78753 48.633857 -668.62742 0 Loop time of 0.0228941 on 1 procs for 1 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.627422121 -668.627422121 -668.627422121 Force two-norm initial, final = 0.801307 0.801307 Force max component initial, final = 0.627123 0.627123 Final line search alpha, max atom move = 1.52071e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021032 | 0.021032 | 0.021032 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001353 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22047 -668.68887 -668.68887 144.91173 251.03287 621.74398 -438.04167 -668.68887 0 22057 -668.69435 -668.69435 203.31856 122.70635 137.37273 349.87661 -668.69435 0 Loop time of 0.071682 on 1 procs for 10 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.688872198 -668.694348445 -668.694348445 Force two-norm initial, final = 0.957013 0.44154 Force max component initial, final = 0.679537 0.382551 Final line search alpha, max atom move = 3.38508e-08 1.29497e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057011 | 0.057011 | 0.057011 | 0.0 | 79.53 Neigh | 0.011148 | 0.011148 | 0.011148 | 0.0 | 15.55 Comm | 0.001205 | 0.001205 | 0.001205 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.04 Other | | 0.00229 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22057 -668.76041 -668.76041 -12.824219 28.601515 122.16717 -189.24134 -668.76041 0 22059 -668.76058 -668.76058 103.03807 60.167728 4.5951195 244.35137 -668.76058 0 Loop time of 0.039263 on 1 procs for 2 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.760413783 -668.760582228 -668.760582228 Force two-norm initial, final = 0.34836 0.366366 Force max component initial, final = 0.206812 0.267088 Final line search alpha, max atom move = 6.55992e-08 1.75207e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035792 | 0.035792 | 0.035792 | 0.0 | 91.16 Neigh | 0.001121 | 0.001121 | 0.001121 | 0.0 | 2.86 Comm | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.05 Other | | 0.001722 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22059 -668.82083 -668.82083 -93.461587 47.801321 -63.44135 -264.74473 -668.82083 0 22066 -668.82872 -668.82872 374.41631 -305.50812 612.39269 816.36436 -668.82872 0 Loop time of 0.063802 on 1 procs for 7 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.820829425 -668.828719543 -668.828719543 Force two-norm initial, final = 0.505279 1.17376 Force max component initial, final = 0.289313 0.892323 Final line search alpha, max atom move = 5.08376e-09 4.53636e-09 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058011 | 0.058011 | 0.058011 | 0.0 | 90.92 Neigh | 0.0024438 | 0.0024438 | 0.0024438 | 0.0 | 3.83 Comm | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.05 Other | | 0.00239 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22066 -668.88381 -668.88381 176.05969 -282.62601 492.12762 318.67746 -668.88381 0 22067 -668.88381 -668.88381 176.05969 -282.62601 492.12762 318.67746 -668.88381 0 Loop time of 0.0424559 on 1 procs for 1 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.883808673 -668.883808673 -668.883808673 Force two-norm initial, final = 0.739664 0.739664 Force max component initial, final = 0.537651 0.537651 Final line search alpha, max atom move = 1.77378e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024316 | 0.024316 | 0.024316 | 0.0 | 57.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Other | | 0.01765 | | | 41.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22067 -668.92349 -668.92349 -15.917742 -296.6403 356.71206 -107.82499 -668.92349 0 22071 -668.92383 -668.92383 64.026387 143.2015 -58.395477 107.27314 -668.92383 0 Loop time of 0.0354991 on 1 procs for 4 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.923491723 -668.923833473 -668.923833473 Force two-norm initial, final = 0.602443 0.364561 Force max component initial, final = 0.389709 0.156488 Final line search alpha, max atom move = 6.09423e-08 9.53674e-09 Iterations, force evaluations = 4 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028743 | 0.028743 | 0.028743 | 0.0 | 80.97 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 1.96 Comm | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Other | | 0.005384 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22071 -668.94539 -668.94539 -87.150262 118.93788 -170.96163 -209.42704 -668.94539 0 22081 -668.95452 -668.95452 94.600709 90.583129 217.87193 -24.652935 -668.95452 0 Loop time of 0.076787 on 1 procs for 10 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.945386623 -668.954524025 -668.954524025 Force two-norm initial, final = 0.493287 0.312586 Force max component initial, final = 0.228793 0.238039 Final line search alpha, max atom move = 7.76004e-08 1.84719e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035984 | 0.035984 | 0.035984 | 0.0 | 46.86 Neigh | 0.0078201 | 0.0078201 | 0.0078201 | 0.0 | 10.18 Comm | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.04 Other | | 0.032 | | | 41.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22081 -668.95675 -668.95675 22.512942 112.57637 162.183 -207.22054 -668.95675 0 22098 -668.96021 -668.96021 25.361609 14.11567 12.424248 49.544909 -668.96021 0 Loop time of 0.107029 on 1 procs for 17 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.956749562 -668.96020686 -668.96020686 Force two-norm initial, final = 0.362564 0.116195 Force max component initial, final = 0.226345 0.0541266 Final line search alpha, max atom move = 5.1507e-07 2.7879e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074831 | 0.074831 | 0.074831 | 0.0 | 69.92 Neigh | 0.010473 | 0.010473 | 0.010473 | 0.0 | 9.79 Comm | 0.001797 | 0.001797 | 0.001797 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.04 Other | | 0.01988 | | | 18.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22098 -668.93894 -668.93894 42.489941 70.181698 24.537498 32.750627 -668.93894 0 22099 -668.93894 -668.93894 42.489941 70.181698 24.537498 32.750627 -668.93894 0 Loop time of 0.0311589 on 1 procs for 1 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.938936465 -668.938936465 -668.938936465 Force two-norm initial, final = 0.159683 0.159683 Force max component initial, final = 0.0766554 0.0766554 Final line search alpha, max atom move = 2.48821e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029592 | 0.029592 | 0.029592 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.05 Other | | 0.001166 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22099 -668.89539 -668.89539 130.77816 122.00984 91.022733 179.30192 -668.89539 0 22100 -668.89539 -668.89539 130.77816 122.00984 91.022733 179.30192 -668.89539 0 Loop time of 0.0502648 on 1 procs for 1 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.895385129 -668.895385129 -668.895385129 Force two-norm initial, final = 0.338577 0.338577 Force max component initial, final = 0.195841 0.195841 Final line search alpha, max atom move = 9.73927e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030516 | 0.030516 | 0.030516 | 0.0 | 60.71 Neigh | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 2.12 Comm | 0.016838 | 0.016838 | 0.016838 | 0.0 | 33.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Other | | 0.001826 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22100 -668.83243 -668.83243 252.04458 112.24922 182.96302 460.92151 -668.83243 0 22129 -668.8374 -668.8374 71.055692 143.57628 150.90803 -81.317236 -668.8374 0 Loop time of 0.155347 on 1 procs for 29 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.832429437 -668.837397389 -668.837397389 Force two-norm initial, final = 0.665085 0.246812 Force max component initial, final = 0.503438 0.164851 Final line search alpha, max atom move = 1.04045e-07 1.71518e-08 Iterations, force evaluations = 29 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12326 | 0.12326 | 0.12326 | 0.0 | 79.35 Neigh | 0.022427 | 0.022427 | 0.022427 | 0.0 | 14.44 Comm | 0.0033817 | 0.0033817 | 0.0033817 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Other | | 0.006208 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22129 -668.7624 -668.7624 184.79504 41.596033 231.52908 281.26 -668.7624 0 22130 -668.7624 -668.7624 184.79504 41.596033 231.52908 281.26 -668.7624 0 Loop time of 0.039103 on 1 procs for 1 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.762404535 -668.762404535 -668.762404535 Force two-norm initial, final = 0.441462 0.441462 Force max component initial, final = 0.307238 0.307238 Final line search alpha, max atom move = 6.20804e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036843 | 0.036843 | 0.036843 | 0.0 | 94.22 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 1.73 Comm | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.04 Other | | 0.001127 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22130 -668.67395 -668.67395 308.64926 -107.68482 286.55702 747.07559 -668.67395 0 22131 -668.67395 -668.67395 308.64926 -107.68482 286.55702 747.07559 -668.67395 0 Loop time of 0.0338449 on 1 procs for 1 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.673952846 -668.673952846 -668.673952846 Force two-norm initial, final = 0.966381 0.966381 Force max component initial, final = 0.816079 0.816079 Final line search alpha, max atom move = 1.16861e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031229 | 0.031229 | 0.031229 | 0.0 | 92.27 Neigh | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 2.00 Comm | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Other | | 0.00142 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22131 -668.57626 -668.57626 482.19651 -195.42208 310.4612 1331.5504 -668.57626 0 22133 -668.57632 -668.57632 290.11985 -341.1964 132.13999 1079.416 -668.57632 0 Loop time of 0.0512769 on 1 procs for 2 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.576255845 -668.576315137 -668.576315137 Force two-norm initial, final = 1.63724 1.3979 Force max component initial, final = 1.45454 1.17912 Final line search alpha, max atom move = 4.044e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03824 | 0.03824 | 0.03824 | 0.0 | 74.58 Neigh | 0.009618 | 0.009618 | 0.009618 | 0.0 | 18.76 Comm | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Other | | 0.002487 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22133 -668.47621 -668.47621 527.4066 -303.46776 123.69466 1761.9929 -668.47621 0 22158 -668.50792 -668.50792 54.779253 20.98678 -21.75374 165.10472 -668.50792 0 Loop time of 0.0923011 on 1 procs for 25 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.476206993 -668.50791616 -668.50791616 Force two-norm initial, final = 2.15291 0.205411 Force max component initial, final = 1.92487 0.180288 Final line search alpha, max atom move = 2.04551e-07 3.68781e-08 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063255 | 0.063255 | 0.063255 | 0.0 | 68.53 Neigh | 0.024453 | 0.024453 | 0.024453 | 0.0 | 26.49 Comm | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.04 Other | | 0.003049 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22158 -668.43048 -668.43048 295.75084 177.3588 -76.822081 786.71581 -668.43048 0 22176 -668.43468 -668.43468 99.149835 84.667864 64.196158 148.58548 -668.43468 0 Loop time of 0.0886991 on 1 procs for 18 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.430477555 -668.434680073 -668.434680073 Force two-norm initial, final = 0.915333 0.220105 Force max component initial, final = 0.859772 0.162348 Final line search alpha, max atom move = 2.34971e-07 3.8147e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057357 | 0.057357 | 0.057357 | 0.0 | 64.67 Neigh | 0.014086 | 0.014086 | 0.014086 | 0.0 | 15.88 Comm | 0.014118 | 0.014118 | 0.014118 | 0.0 | 15.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.06 Other | | 0.003087 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 28 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22176 -668.37087 -668.37087 286.56251 185.49988 -18.757092 692.94476 -668.37087 0 22194 -668.37457 -668.37457 92.656045 -19.92514 102.07672 195.81656 -668.37457 0 Loop time of 0.107563 on 1 procs for 18 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.370868835 -668.374567834 -668.374567834 Force two-norm initial, final = 0.821998 0.265333 Force max component initial, final = 0.757409 0.214007 Final line search alpha, max atom move = 1.35602e-07 2.90198e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076905 | 0.076905 | 0.076905 | 0.0 | 71.50 Neigh | 0.0091336 | 0.0091336 | 0.0091336 | 0.0 | 8.49 Comm | 0.0017805 | 0.0017805 | 0.0017805 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.05 Other | | 0.0197 | | | 18.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22194 -668.326 -668.326 203.38536 -15.750909 6.0372883 619.86971 -668.326 0 22200 -668.32725 -668.32725 -979.36225 -1430.4323 -1399.7488 -107.90566 -668.32725 0 22204 -668.328 -668.328 107.18082 70.014314 75.694323 175.83383 -668.328 0 Loop time of 0.0792508 on 1 procs for 10 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.325995084 -668.328004103 -668.328004103 Force two-norm initial, final = 0.709636 0.262627 Force max component initial, final = 0.677636 0.19219 Final line search alpha, max atom move = 9.92426e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05162 | 0.05162 | 0.05162 | 0.0 | 65.14 Neigh | 0.023281 | 0.023281 | 0.023281 | 0.0 | 29.38 Comm | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 1.72 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.002932 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22204 -668.2959 -668.2959 165.46988 24.980746 -7.814665 479.24356 -668.2959 0 22238 -668.30206 -668.30206 -46.349309 -128.80303 -203.69584 193.45094 -668.30206 0 Loop time of 0.152482 on 1 procs for 34 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.29589598 -668.302063128 -668.302063128 Force two-norm initial, final = 0.543762 0.340588 Force max component initial, final = 0.523962 0.222747 Final line search alpha, max atom move = 1.10633e-07 2.46431e-08 Iterations, force evaluations = 34 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079284 | 0.079284 | 0.079284 | 0.0 | 52.00 Neigh | 0.064811 | 0.064811 | 0.064811 | 0.0 | 42.50 Comm | 0.0030134 | 0.0030134 | 0.0030134 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.04 Other | | 0.005315 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22238 -668.28791 -668.28791 -4.1394735 -148.71678 -248.03333 384.33168 -668.28791 0 22239 -668.28791 -668.28791 -4.1394735 -148.71678 -248.03333 384.33168 -668.28791 0 Loop time of 0.04935 on 1 procs for 1 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.28791442 -668.28791442 -668.28791442 Force two-norm initial, final = 0.529318 0.529318 Force max component initial, final = 0.420276 0.420276 Final line search alpha, max atom move = 2.26916e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046178 | 0.046178 | 0.046178 | 0.0 | 93.57 Neigh | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 1.44 Comm | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Other | | 0.001839 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22239 -668.29129 -668.29129 46.266527 -108.36486 -245.58469 492.74913 -668.29129 0 22242 -668.2913 -668.2913 71.861236 39.354214 0.082507587 176.14699 -668.2913 0 Loop time of 0.040179 on 1 procs for 3 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.291285586 -668.291297535 -668.291297535 Force two-norm initial, final = 0.61708 0.207725 Force max component initial, final = 0.538833 0.192576 Final line search alpha, max atom move = 1.80717e-07 3.48018e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035477 | 0.035477 | 0.035477 | 0.0 | 88.30 Neigh | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 4.62 Comm | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.05 Other | | 0.002079 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22242 -668.3119 -668.3119 121.94191 132.30427 48.166619 185.35484 -668.3119 0 22246 -668.31191 -668.31191 0.96962785 8.1638545 -50.517088 45.262117 -668.31191 0 Loop time of 0.0590682 on 1 procs for 4 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.311900987 -668.311906599 -668.311906599 Force two-norm initial, final = 0.260027 0.0917999 Force max component initial, final = 0.20269 0.0552441 Final line search alpha, max atom move = 1.38103e-06 7.62939e-08 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036695 | 0.036695 | 0.036695 | 0.0 | 62.12 Neigh | 0.019397 | 0.019397 | 0.019397 | 0.0 | 32.84 Comm | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.002066 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22246 -668.34778 -668.34778 12.994237 95.514094 25.392433 -81.923815 -668.34778 0 22251 -668.3478 -668.3478 -101.18296 -88.317947 -92.826802 -122.40413 -668.3478 0 Loop time of 0.0365701 on 1 procs for 5 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.347778552 -668.347803339 -668.347803339 Force two-norm initial, final = 0.154714 0.203189 Force max component initial, final = 0.104451 0.133867 Final line search alpha, max atom move = 3.22145e-07 4.31247e-08 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031693 | 0.031693 | 0.031693 | 0.0 | 86.66 Neigh | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 5.87 Comm | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.001905 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22251 -668.39592 -668.39592 -168.13421 -80.6147 -10.372874 -413.41506 -668.39592 0 22258 -668.39686 -668.39686 479.53613 504.05438 441.92925 492.62475 -668.39686 0 Loop time of 0.078495 on 1 procs for 7 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.395918913 -668.396860351 -668.396860351 Force two-norm initial, final = 0.486498 0.911651 Force max component initial, final = 0.452116 0.551124 Final line search alpha, max atom move = 9.33374e-09 5.14405e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055895 | 0.055895 | 0.055895 | 0.0 | 71.21 Neigh | 0.018735 | 0.018735 | 0.018735 | 0.0 | 23.87 Comm | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Other | | 0.002603 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22258 -668.45545 -668.45545 313.83858 395.86624 512.85797 32.791521 -668.45545 0 22259 -668.45545 -668.45545 313.83858 395.86624 512.85797 32.791521 -668.45545 0 Loop time of 0.0314908 on 1 procs for 1 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.455445281 -668.455445281 -668.455445281 Force two-norm initial, final = 0.739355 0.739355 Force max component initial, final = 0.56072 0.56072 Final line search alpha, max atom move = 1.7008e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029686 | 0.029686 | 0.029686 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.04 Other | | 0.001332 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22259 -668.5207 -668.5207 79.125255 216.87567 562.56635 -542.06625 -668.5207 0 22272 -668.52905 -668.52905 260.57863 101.65005 363.93995 316.1459 -668.52905 0 Loop time of 0.0679541 on 1 procs for 13 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.520695007 -668.529053373 -668.529053373 Force two-norm initial, final = 0.97232 0.545534 Force max component initial, final = 0.615067 0.397751 Final line search alpha, max atom move = 2.39766e-08 9.53674e-09 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040825 | 0.040825 | 0.040825 | 0.0 | 60.08 Neigh | 0.023446 | 0.023446 | 0.023446 | 0.0 | 34.50 Comm | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Other | | 0.002361 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22272 -668.60504 -668.60504 16.41875 -11.281457 385.3936 -324.8559 -668.60504 0 22279 -668.60837 -668.60837 -78.335722 -159.56784 -124.10267 48.663351 -668.60837 0 Loop time of 0.058866 on 1 procs for 7 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.605036579 -668.608366646 -668.608366646 Force two-norm initial, final = 0.614881 0.262862 Force max component initial, final = 0.421279 0.174419 Final line search alpha, max atom move = 1.77767e-07 3.10059e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051863 | 0.051863 | 0.051863 | 0.0 | 88.10 Neigh | 0.0035198 | 0.0035198 | 0.0035198 | 0.0 | 5.98 Comm | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.06 Other | | 0.002462 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22279 -668.68586 -668.68586 -283.26475 -139.55903 -131.95318 -578.28203 -668.68586 0 22293 -668.69269 -668.69269 19.142018 146.02813 154.67974 -243.28181 -668.69269 0 Loop time of 0.0840929 on 1 procs for 14 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.685858333 -668.692694711 -668.692694711 Force two-norm initial, final = 0.730461 0.369555 Force max component initial, final = 0.632111 0.265903 Final line search alpha, max atom move = 6.35669e-08 1.69026e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029609 | 0.029609 | 0.029609 | 0.0 | 35.21 Neigh | 0.037501 | 0.037501 | 0.037501 | 0.0 | 44.59 Comm | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.04 Other | | 0.01533 | | | 18.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 21 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22293 -668.76714 -668.76714 -169.78564 235.88091 110.08955 -855.32739 -668.76714 0 22300 -668.77128 -668.77128 193.09105 255.00193 206.93586 117.33535 -668.77128 0 22303 -668.77143 -668.77143 50.657331 -100.79027 3.5684273 249.19384 -668.77143 0 Loop time of 0.102925 on 1 procs for 10 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.767144408 -668.771433136 -668.771433136 Force two-norm initial, final = 1.01524 0.32846 Force max component initial, final = 0.934757 0.272468 Final line search alpha, max atom move = 8.80367e-08 2.39872e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076118 | 0.076118 | 0.076118 | 0.0 | 73.96 Neigh | 0.022151 | 0.022151 | 0.022151 | 0.0 | 21.52 Comm | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 1.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.05 Other | | 0.00324 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22303 -668.83776 -668.83776 -168.98901 -73.544023 -73.242252 -360.18077 -668.83776 0 22323 -668.84452 -668.84452 37.421293 -249.48424 22.351301 339.39681 -668.84452 0 Loop time of 0.111631 on 1 procs for 20 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.837761711 -668.844518885 -668.844518885 Force two-norm initial, final = 0.467072 0.470778 Force max component initial, final = 0.393567 0.370949 Final line search alpha, max atom move = 5.1414e-08 1.9072e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07722 | 0.07722 | 0.07722 | 0.0 | 69.17 Neigh | 0.027753 | 0.027753 | 0.027753 | 0.0 | 24.86 Comm | 0.00244 | 0.00244 | 0.00244 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.05 Other | | 0.004165 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 32 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22323 -668.90043 -668.90043 -216.54517 -327.43983 -62.1204 -260.07527 -668.90043 0 22342 -668.90469 -668.90469 72.320384 -63.399503 -53.437873 333.79853 -668.90469 0 Loop time of 0.0644429 on 1 procs for 19 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.900431695 -668.904689036 -668.904689036 Force two-norm initial, final = 0.49294 0.382697 Force max component initial, final = 0.357728 0.364723 Final line search alpha, max atom move = 5.25749e-08 1.91753e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058291 | 0.058291 | 0.058291 | 0.0 | 90.45 Neigh | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 3.20 Comm | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.06 Other | | 0.003003 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22342 -668.94476 -668.94476 -163.90946 -199.70563 -107.20894 -184.8138 -668.94476 0 22350 -668.94635 -668.94635 38.498713 49.289363 27.369546 38.837232 -668.94635 0 Loop time of 0.0389321 on 1 procs for 8 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.944760032 -668.946354824 -668.946354824 Force two-norm initial, final = 0.368499 0.121833 Force max component initial, final = 0.21814 0.0538356 Final line search alpha, max atom move = 7.08583e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034436 | 0.034436 | 0.034436 | 0.0 | 88.45 Neigh | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 3.59 Comm | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Other | | 0.002278 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22350 -668.96574 -668.96574 -124.84518 -78.907105 34.978118 -330.60655 -668.96574 0 22372 -668.96821 -668.96821 74.237294 79.507551 95.496861 47.707471 -668.96821 0 Loop time of 0.121455 on 1 procs for 22 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.965738248 -668.968207985 -668.968207985 Force two-norm initial, final = 0.391837 0.169043 Force max component initial, final = 0.361085 0.104282 Final line search alpha, max atom move = 2.63477e-07 2.7476e-08 Iterations, force evaluations = 22 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086108 | 0.086108 | 0.086108 | 0.0 | 70.90 Neigh | 0.02832 | 0.02832 | 0.02832 | 0.0 | 23.32 Comm | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.05 Other | | 0.004786 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22372 -668.96392 -668.96392 7.6887042 -12.551747 174.10559 -138.48773 -668.96392 0 22378 -668.96443 -668.96443 261.02749 194.62617 234.94068 353.51562 -668.96443 0 Loop time of 0.0607879 on 1 procs for 6 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.963915632 -668.964428812 -668.964428812 Force two-norm initial, final = 0.262974 0.514498 Force max component initial, final = 0.190134 0.3861 Final line search alpha, max atom move = 2.39765e-08 9.25732e-09 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053863 | 0.053863 | 0.053863 | 0.0 | 88.61 Neigh | 0.0034139 | 0.0034139 | 0.0034139 | 0.0 | 5.62 Comm | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.05 Other | | 0.002507 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22378 -668.93675 -668.93675 289.01491 132.53848 369.27529 365.23097 -668.93675 0 22379 -668.93675 -668.93675 289.01491 132.53848 369.27529 365.23097 -668.93675 0 Loop time of 0.0289302 on 1 procs for 1 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.936747613 -668.936747613 -668.936747613 Force two-norm initial, final = 0.592134 0.592134 Force max component initial, final = 0.403232 0.403232 Final line search alpha, max atom move = 2.36508e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026489 | 0.026489 | 0.026489 | 0.0 | 91.56 Neigh | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 2.25 Comm | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.04 Other | | 0.001311 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22379 -668.88863 -668.88863 384.2173 67.250925 526.23256 559.16842 -668.88863 0 22380 -668.88863 -668.88863 384.2173 67.250925 526.23256 559.16842 -668.88863 0 Loop time of 0.0333381 on 1 procs for 1 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.888626306 -668.888626306 -668.888626306 Force two-norm initial, final = 0.863327 0.863327 Force max component initial, final = 0.610587 0.610587 Final line search alpha, max atom move = 1.5619e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030683 | 0.030683 | 0.030683 | 0.0 | 92.03 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 2.37 Comm | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Other | | 0.001357 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22380 -668.82342 -668.82342 522.78397 -16.235298 669.77973 914.80748 -668.82342 0 22400 -668.8285 -668.8285 -88.216456 -0.30427277 -287.04698 22.701884 -668.8285 0 22402 -668.8286 -668.8286 293.91267 310.78869 296.22393 274.7254 -668.8286 0 Loop time of 0.0826149 on 1 procs for 22 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.82342122 -668.828598719 -668.828598719 Force two-norm initial, final = 1.28739 0.558382 Force max component initial, final = 0.998929 0.33954 Final line search alpha, max atom move = 3.29251e-08 1.11794e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042303 | 0.042303 | 0.042303 | 0.0 | 51.21 Neigh | 0.02378 | 0.02378 | 0.02378 | 0.0 | 28.78 Comm | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 1.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.01504 | | | 18.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22402 -668.75534 -668.75534 468.42172 268.49793 391.1461 745.62112 -668.75534 0 22404 -668.75536 -668.75536 224.65657 41.343414 154.00017 478.62613 -668.75536 0 Loop time of 0.057575 on 1 procs for 2 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.755342251 -668.755360854 -668.755360854 Force two-norm initial, final = 0.986656 0.587962 Force max component initial, final = 0.814299 0.522733 Final line search alpha, max atom move = 1.8244e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021063 | 0.021063 | 0.021063 | 0.0 | 36.58 Neigh | 0.001709 | 0.001709 | 0.001709 | 0.0 | 2.97 Comm | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Other | | 0.03398 | | | 59.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22404 -668.67549 -668.67549 450.58521 84.361511 195.17244 1072.2217 -668.67549 0 22407 -668.67567 -668.67567 320.63458 337.30431 345.34486 279.25455 -668.67567 0 Loop time of 0.0608559 on 1 procs for 3 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.675492142 -668.675668748 -668.675668748 Force two-norm initial, final = 1.26509 0.735741 Force max component initial, final = 1.17108 0.377269 Final line search alpha, max atom move = 1.21999e-08 4.60264e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055059 | 0.055059 | 0.055059 | 0.0 | 90.47 Neigh | 0.0031061 | 0.0031061 | 0.0031061 | 0.0 | 5.10 Comm | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Other | | 0.00188 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22407 -668.73591 -668.73591 100.87349 270.74885 355.19412 -323.32252 -668.73591 0 22411 -668.73625 -668.73625 280.30945 293.92504 296.98386 250.01946 -668.73625 0 Loop time of 0.0558131 on 1 procs for 4 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.735913707 -668.736249981 -668.736249981 Force two-norm initial, final = 0.651556 0.584748 Force max component initial, final = 0.387965 0.324317 Final line search alpha, max atom move = 1.71735e-08 5.56967e-09 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050141 | 0.050141 | 0.050141 | 0.0 | 89.84 Neigh | 0.0023491 | 0.0023491 | 0.0023491 | 0.0 | 4.21 Comm | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.04 Other | | 0.002397 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22411 -668.66564 -668.66564 524.60679 401.1985 294.78515 877.83673 -668.66564 0 22413 -668.66564 -668.66564 75.831593 -30.086389 -122.54595 380.12712 -668.66564 0 Loop time of 0.0526302 on 1 procs for 2 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.665637404 -668.665641797 -668.665641797 Force two-norm initial, final = 1.18584 0.618885 Force max component initial, final = 0.958763 0.4152 Final line search alpha, max atom move = 2.2969e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047555 | 0.047555 | 0.047555 | 0.0 | 90.36 Neigh | 0.002121 | 0.002121 | 0.002121 | 0.0 | 4.03 Comm | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.06 Other | | 0.002182 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22413 -668.60205 -668.60205 275.73417 13.672328 -168.81779 982.34796 -668.60205 0 22422 -668.61543 -668.61543 167.09273 -194.63478 112.37405 583.53893 -668.61543 0 Loop time of 0.0683661 on 1 procs for 9 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.602054064 -668.615429931 -668.615429931 Force two-norm initial, final = 1.24565 0.711384 Force max component initial, final = 1.07308 0.637406 Final line search alpha, max atom move = 1.49618e-08 9.53674e-09 Iterations, force evaluations = 9 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04365 | 0.04365 | 0.04365 | 0.0 | 63.85 Neigh | 0.0048494 | 0.0048494 | 0.0048494 | 0.0 | 7.09 Comm | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.04 Other | | 0.01866 | | | 27.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22422 -668.56844 -668.56844 286.25573 -236.47842 23.809485 1071.4361 -668.56844 0 22423 -668.56844 -668.56844 286.25573 -236.47842 23.809485 1071.4361 -668.56844 0 Loop time of 0.0455971 on 1 procs for 1 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.568435082 -668.568435082 -668.568435082 Force two-norm initial, final = 1.22375 1.22375 Force max component initial, final = 1.17057 1.17057 Final line search alpha, max atom move = 8.14708e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04153 | 0.04153 | 0.04153 | 0.0 | 91.08 Neigh | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 2.35 Comm | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.06 Other | | 0.00223 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22423 -668.53343 -668.53343 366.05014 -332.8977 -59.145451 1490.1936 -668.53343 0 22452 -668.54363 -668.54363 36.239577 136.29302 -50.020039 22.445753 -668.54363 0 Loop time of 0.127305 on 1 procs for 29 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.533426858 -668.543627323 -668.543627323 Force two-norm initial, final = 1.69723 0.179263 Force max component initial, final = 1.62808 0.149007 Final line search alpha, max atom move = 2.67737e-07 3.98946e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071144 | 0.071144 | 0.071144 | 0.0 | 55.88 Neigh | 0.036775 | 0.036775 | 0.036775 | 0.0 | 28.89 Comm | 0.0026827 | 0.0026827 | 0.0026827 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.05 Other | | 0.01664 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 42 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22452 -668.52497 -668.52497 98.809329 67.571271 -111.9243 340.78102 -668.52497 0 22489 -668.52655 -668.52655 81.62409 42.011674 58.275402 144.58519 -668.52655 0 Loop time of 0.14457 on 1 procs for 37 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.524965226 -668.526550182 -668.526550182 Force two-norm initial, final = 0.411081 0.182124 Force max component initial, final = 0.372408 0.157986 Final line search alpha, max atom move = 2.33761e-07 3.6931e-08 Iterations, force evaluations = 37 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066704 | 0.066704 | 0.066704 | 0.0 | 46.14 Neigh | 0.054821 | 0.054821 | 0.054821 | 0.0 | 37.92 Comm | 0.0028567 | 0.0028567 | 0.0028567 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Other | | 0.02013 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 52 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22489 -668.52208 -668.52208 164.92135 47.863222 46.180923 400.71992 -668.52208 0 22490 -668.52208 -668.52208 164.92135 47.863222 46.180923 400.71992 -668.52208 0 Loop time of 0.0357969 on 1 procs for 1 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.522079518 -668.522079518 -668.522079518 Force two-norm initial, final = 0.447611 0.447611 Force max component initial, final = 0.437933 0.437933 Final line search alpha, max atom move = 4.35534e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032421 | 0.032421 | 0.032421 | 0.0 | 90.57 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 3.00 Comm | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.06 Other | | 0.001696 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22490 -668.53118 -668.53118 272.23426 136.13761 85.835295 594.72987 -668.53118 0 22492 -668.53119 -668.53119 -170.54466 -267.19922 -305.49198 61.057227 -668.53119 0 Loop time of 0.036123 on 1 procs for 2 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.531184273 -668.531186375 -668.531186375 Force two-norm initial, final = 0.676702 0.453756 Force max component initial, final = 0.64996 0.33391 Final line search alpha, max atom move = 4.80421e-08 1.60417e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032083 | 0.032083 | 0.032083 | 0.0 | 88.82 Neigh | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 4.76 Comm | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.06 Other | | 0.001673 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22492 -668.55355 -668.55355 -59.146154 -123.90465 -220.11009 166.57628 -668.55355 0 22494 -668.55358 -668.55358 147.71707 128.92714 84.667549 229.55654 -668.55358 0 Loop time of 0.0273349 on 1 procs for 2 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.553547938 -668.55358353 -668.55358353 Force two-norm initial, final = 0.337465 0.309506 Force max component initial, final = 0.24059 0.250879 Final line search alpha, max atom move = 9.78198e-08 2.45409e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024912 | 0.024912 | 0.024912 | 0.0 | 91.14 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 2.83 Comm | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.06 Other | | 0.00113 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22494 -668.58812 -668.58812 224.95158 263.38486 198.18401 213.28587 -668.58812 0 22495 -668.58812 -668.58812 224.95158 263.38486 198.18401 213.28587 -668.58812 0 Loop time of 0.063436 on 1 procs for 1 steps with 116 atoms 31.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.588121047 -668.588121047 -668.588121047 Force two-norm initial, final = 0.434343 0.434343 Force max component initial, final = 0.28787 0.28787 Final line search alpha, max atom move = 6.62574e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044209 | 0.044209 | 0.044209 | 0.0 | 69.69 Neigh | 0.016859 | 0.016859 | 0.016859 | 0.0 | 26.58 Comm | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.04 Other | | 0.001729 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22495 -668.63298 -668.63298 220.61359 309.28445 314.07542 38.480917 -668.63298 0 22496 -668.63298 -668.63298 220.61359 309.28445 314.07542 38.480917 -668.63298 0 Loop time of 0.0320621 on 1 procs for 1 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.632983052 -668.632983052 -668.632983052 Force two-norm initial, final = 0.499052 0.499052 Force max component initial, final = 0.343272 0.343272 Final line search alpha, max atom move = 2.77819e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030117 | 0.030117 | 0.030117 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.05 Other | | 0.001459 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22496 -668.68535 -668.68535 111.55661 226.32683 402.82861 -294.48561 -668.68535 0 22500 -668.68559 -668.68559 59.070306 129.28752 158.23681 -110.3134 -668.68559 0 22521 -668.68754 -668.68754 114.39007 168.24046 81.680006 93.249728 -668.68754 0 Loop time of 0.119278 on 1 procs for 25 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.685352489 -668.687543076 -668.687543076 Force two-norm initial, final = 0.646287 0.229372 Force max component initial, final = 0.440276 0.183873 Final line search alpha, max atom move = 1.26398e-07 2.32412e-08 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054283 | 0.054283 | 0.054283 | 0.0 | 45.51 Neigh | 0.027595 | 0.027595 | 0.027595 | 0.0 | 23.13 Comm | 0.033379 | 0.033379 | 0.033379 | 0.0 | 27.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.05 Other | | 0.003932 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22521 -668.74667 -668.74667 -78.492956 15.95197 114.4795 -365.91034 -668.74667 0 22531 -668.74806 -668.74806 74.53178 82.397233 84.959775 56.238332 -668.74806 0 Loop time of 0.062012 on 1 procs for 10 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.746673885 -668.748059966 -668.748059966 Force two-norm initial, final = 0.456177 0.15597 Force max component initial, final = 0.399906 0.0928362 Final line search alpha, max atom move = 2.56095e-07 2.37749e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040279 | 0.040279 | 0.040279 | 0.0 | 64.95 Neigh | 0.017747 | 0.017747 | 0.017747 | 0.0 | 28.62 Comm | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.07 Other | | 0.002612 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22531 -668.8086 -668.8086 -136.78871 -27.566244 57.441942 -440.24184 -668.8086 0 22538 -668.81097 -668.81097 688.53954 1005.2727 617.20066 443.14525 -668.81097 0 Loop time of 0.042232 on 1 procs for 7 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.80860206 -668.81096826 -668.81096826 Force two-norm initial, final = 0.531724 1.3796 Force max component initial, final = 0.481101 1.0985 Final line search alpha, max atom move = 4.34082e-09 4.76837e-09 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035575 | 0.035575 | 0.035575 | 0.0 | 84.24 Neigh | 0.0032282 | 0.0032282 | 0.0032282 | 0.0 | 7.64 Comm | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 2.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.002438 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 7 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22538 -668.86811 -668.86811 492.60313 985.95587 528.1691 -36.315566 -668.86811 0 22539 -668.86811 -668.86811 492.60313 985.95587 528.1691 -36.315566 -668.86811 0 Loop time of 0.0346949 on 1 procs for 1 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.868105206 -668.868105206 -668.868105206 Force two-norm initial, final = 1.23551 1.23551 Force max component initial, final = 1.07709 1.07709 Final line search alpha, max atom move = 4.42707e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032566 | 0.032566 | 0.032566 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.001596 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22539 -668.91318 -668.91318 312.04215 994.52703 397.8895 -456.29008 -668.91318 0 22543 -668.9141 -668.9141 182.44134 159.18356 158.40181 229.73863 -668.9141 0 Loop time of 0.054117 on 1 procs for 4 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.913177106 -668.914103492 -668.914103492 Force two-norm initial, final = 1.30715 0.461095 Force max component initial, final = 1.08646 0.251117 Final line search alpha, max atom move = 4.87173e-08 1.22337e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049111 | 0.049111 | 0.049111 | 0.0 | 90.75 Neigh | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 3.87 Comm | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.05 Other | | 0.002104 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22543 -668.94368 -668.94368 25.426208 166.79636 16.241497 -106.75923 -668.94368 0 22552 -668.95206 -668.95206 352.70302 485.16427 496.20498 76.739803 -668.95206 0 Loop time of 0.0805559 on 1 procs for 9 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.9436794 -668.952059119 -668.952059119 Force two-norm initial, final = 0.44799 0.779625 Force max component initial, final = 0.182221 0.542096 Final line search alpha, max atom move = 1.47069e-08 7.97256e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058549 | 0.058549 | 0.058549 | 0.0 | 72.68 Neigh | 0.017942 | 0.017942 | 0.017942 | 0.0 | 22.27 Comm | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.04 Other | | 0.002825 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22552 -668.96478 -668.96478 254.16089 532.94557 380.42082 -150.88371 -668.96478 0 22557 -668.96498 -668.96498 215.05723 291.66307 278.7368 74.771819 -668.96498 0 Loop time of 0.044534 on 1 procs for 5 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.964783067 -668.964978298 -668.964978298 Force two-norm initial, final = 0.754934 0.480963 Force max component initial, final = 0.58211 0.318527 Final line search alpha, max atom move = 4.41238e-08 1.40546e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038553 | 0.038553 | 0.038553 | 0.0 | 86.57 Neigh | 0.00295 | 0.00295 | 0.00295 | 0.0 | 6.62 Comm | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Other | | 0.002157 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22557 -668.95496 -668.95496 205.9974 385.67014 222.04601 10.276057 -668.95496 0 22559 -668.95496 -668.95496 166.62514 340.30436 181.66316 -22.092109 -668.95496 0 Loop time of 0.0471361 on 1 procs for 2 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954957642 -668.954962913 -668.954962913 Force two-norm initial, final = 0.519533 0.460006 Force max component initial, final = 0.421253 0.371704 Final line search alpha, max atom move = 5.13137e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045017 | 0.045017 | 0.045017 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.05 Other | | 0.001579 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22559 -668.9222 -668.9222 241.85063 458.50971 187.83527 79.206907 -668.9222 0 22560 -668.9222 -668.9222 241.85063 458.50971 187.83527 79.206907 -668.9222 0 Loop time of 0.0326209 on 1 procs for 1 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.922198375 -668.922198375 -668.922198375 Force two-norm initial, final = 0.58446 0.58446 Force max component initial, final = 0.50082 0.50082 Final line search alpha, max atom move = 1.90423e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03029 | 0.03029 | 0.03029 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.001759 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22560 -668.86873 -668.86873 366.9607 542.65624 237.01738 321.2085 -668.86873 0 22562 -668.86873 -668.86873 339.24006 512.68271 210.76298 294.27448 -668.86873 0 Loop time of 0.050694 on 1 procs for 2 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.86872969 -668.868734668 -668.868734668 Force two-norm initial, final = 0.788919 0.742186 Force max component initial, final = 0.592732 0.559995 Final line search alpha, max atom move = 1.70301e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032909 | 0.032909 | 0.032909 | 0.0 | 64.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.04 Other | | 0.01725 | | | 34.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22562 -668.79719 -668.79719 469.92022 496.8909 273.2432 639.62657 -668.79719 0 22564 -668.7972 -668.7972 167.86266 192.12838 -8.3763054 319.8359 -668.7972 0 Loop time of 0.0347989 on 1 procs for 2 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.797191519 -668.797198795 -668.797198795 Force two-norm initial, final = 1.0283 0.592932 Force max component initial, final = 0.698657 0.349374 Final line search alpha, max atom move = 2.72967e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031463 | 0.031463 | 0.031463 | 0.0 | 90.41 Neigh | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 3.99 Comm | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.001369 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22564 -668.70987 -668.70987 283.79842 57.585707 43.215275 750.59427 -668.70987 0 22565 -668.70987 -668.70987 283.79842 57.585707 43.215275 750.59427 -668.70987 0 Loop time of 0.0368869 on 1 procs for 1 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.709865766 -668.709865766 -668.709865766 Force two-norm initial, final = 1.03122 1.03122 Force max component initial, final = 0.819955 0.819955 Final line search alpha, max atom move = 1.16308e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033788 | 0.033788 | 0.033788 | 0.0 | 91.60 Neigh | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 1.85 Comm | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Other | | 0.001797 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22565 -668.60913 -668.60913 406.17508 -131.16521 73.775836 1275.9146 -668.60913 0 22575 -668.63172 -668.63172 99.883601 48.439546 99.255649 151.95561 -668.63172 0 Loop time of 0.076215 on 1 procs for 10 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.609133393 -668.631721698 -668.631721698 Force two-norm initial, final = 1.63821 0.259019 Force max component initial, final = 1.39382 0.165945 Final line search alpha, max atom move = 1.02151e-07 1.69515e-08 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039443 | 0.039443 | 0.039443 | 0.0 | 51.75 Neigh | 0.020706 | 0.020706 | 0.020706 | 0.0 | 27.17 Comm | 0.013762 | 0.013762 | 0.013762 | 0.0 | 18.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.002246 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22575 -668.53603 -668.53603 258.55118 -31.55885 96.051341 711.16105 -668.53603 0 22576 -668.53603 -668.53603 258.55118 -31.55885 96.051341 711.16105 -668.53603 0 Loop time of 0.032794 on 1 procs for 1 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.536025809 -668.536025809 -668.536025809 Force two-norm initial, final = 0.832949 0.832949 Force max component initial, final = 0.777047 0.777047 Final line search alpha, max atom move = 1.22731e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017433 | 0.017433 | 0.017433 | 0.0 | 53.16 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 2.11 Comm | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.01406 | | | 42.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22576 -668.43971 -668.43971 495.97454 40.247041 77.748686 1369.9279 -668.43971 0 22600 -668.45332 -668.45332 16.475381 37.642573 44.105778 -32.322208 -668.45332 0 22608 -668.45361 -668.45361 -25.319997 -30.368577 -47.639556 2.0481421 -668.45361 0 Loop time of 0.0927069 on 1 procs for 32 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.439713476 -668.453606824 -668.453606824 Force two-norm initial, final = 1.58453 0.0754663 Force max component initial, final = 1.49685 0.0520806 Final line search alpha, max atom move = 1.64036e-06 8.54308e-08 Iterations, force evaluations = 32 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055083 | 0.055083 | 0.055083 | 0.0 | 59.42 Neigh | 0.030425 | 0.030425 | 0.030425 | 0.0 | 32.82 Comm | 0.0025876 | 0.0025876 | 0.0025876 | 0.0 | 2.79 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.07 Other | | 0.004527 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22608 -668.3752 -668.3752 239.38741 151.25762 -81.60458 648.5092 -668.3752 0 22609 -668.3752 -668.3752 239.38741 151.25762 -81.60458 648.5092 -668.3752 0 Loop time of 0.0203259 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 = -668.375201379 -668.375201379 -668.375201379 Force two-norm initial, final = 0.775556 0.775556 Force max component initial, final = 0.708853 0.708853 Final line search alpha, max atom move = 1.34538e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01722 | 0.01722 | 0.01722 | 0.0 | 84.72 Neigh | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 3.49 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001794 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22609 -668.30769 -668.30769 462.77518 282.16648 -127.74705 1233.9061 -668.30769 0 22626 -668.31699 -668.31699 26.711655 50.114811 47.958497 -17.938345 -668.31699 0 Loop time of 0.041018 on 1 procs for 17 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 = -668.307686344 -668.316986084 -668.316986084 Force two-norm initial, final = 1.46006 0.14766 Force max component initial, final = 1.34872 0.0547949 Final line search alpha, max atom move = 5.82929e-07 3.19416e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027081 | 0.027081 | 0.027081 | 0.0 | 66.02 Neigh | 0.0097208 | 0.0097208 | 0.0097208 | 0.0 | 23.70 Comm | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.002724 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 24 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22626 -668.26867 -668.26867 179.05611 99.893663 2.5920718 434.68259 -668.26867 0 22654 -668.27594 -668.27594 31.571712 108.73254 -58.800499 44.783098 -668.27594 0 Loop time of 0.0479591 on 1 procs for 28 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 = -668.268666841 -668.275943524 -668.275943524 Force two-norm initial, final = 0.543146 0.177096 Force max component initial, final = 0.475271 0.118921 Final line search alpha, max atom move = 3.8337e-07 4.55909e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032776 | 0.032776 | 0.032776 | 0.0 | 68.34 Neigh | 0.010661 | 0.010661 | 0.010661 | 0.0 | 22.23 Comm | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.08 Other | | 0.002878 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22654 -668.24674 -668.24674 123.97832 113.31324 -90.773675 349.3954 -668.24674 0 22655 -668.24674 -668.24674 123.97832 113.31324 -90.773675 349.3954 -668.24674 0 Loop time of 0.0164781 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 = -668.246740355 -668.246740355 -668.246740355 Force two-norm initial, final = 0.421474 0.421474 Force max component initial, final = 0.382117 0.382117 Final line search alpha, max atom move = 4.99153e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013628 | 0.013628 | 0.013628 | 0.0 | 82.71 Neigh | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 6.61 Comm | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001271 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22655 -668.23365 -668.23365 179.51422 116.09526 -111.58326 534.03067 -668.23365 0 22666 -668.23436 -668.23436 39.549624 23.963829 22.574471 72.110572 -668.23436 0 Loop time of 0.044215 on 1 procs for 11 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 = -668.233650013 -668.234355975 -668.234355975 Force two-norm initial, final = 0.617614 0.118445 Force max component initial, final = 0.584044 0.0788508 Final line search alpha, max atom move = 4.83787e-07 3.8147e-08 Iterations, force evaluations = 11 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033222 | 0.033222 | 0.033222 | 0.0 | 75.14 Neigh | 0.0065637 | 0.0065637 | 0.0065637 | 0.0 | 14.84 Comm | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.003028 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22666 -668.23876 -668.23876 73.880548 61.944334 20.364738 139.33257 -668.23876 0 22667 -668.23876 -668.23876 73.880548 61.944334 20.364738 139.33257 -668.23876 0 Loop time of 0.0166988 on 1 procs for 1 steps with 116 atoms 119.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.238762221 -668.238762221 -668.238762221 Force two-norm initial, final = 0.186451 0.186451 Force max component initial, final = 0.152396 0.152396 Final line search alpha, max atom move = 2.50315e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013653 | 0.013653 | 0.013653 | 0.0 | 81.76 Neigh | 0.001122 | 0.001122 | 0.001122 | 0.0 | 6.72 Comm | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001403 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22667 -668.25986 -668.25986 79.115278 123.69173 33.908128 79.74598 -668.25986 0 22668 -668.25986 -668.25986 79.115278 123.69173 33.908128 79.74598 -668.25986 0 Loop time of 0.017283 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 = -668.259858714 -668.259858714 -668.259858714 Force two-norm initial, final = 0.189089 0.189089 Force max component initial, final = 0.135289 0.135289 Final line search alpha, max atom move = 2.81967e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015273 | 0.015273 | 0.015273 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001508 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22668 -668.29561 -668.29561 27.856022 157.73649 56.944487 -131.11292 -668.29561 0 22672 -668.29574 -668.29574 232.24569 401.43547 339.80221 -44.50061 -668.29574 0 Loop time of 0.0231512 on 1 procs for 4 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.29561005 -668.295742731 -668.295742731 Force two-norm initial, final = 0.277682 0.593758 Force max component initial, final = 0.172526 0.439062 Final line search alpha, max atom move = 2.35838e-08 1.03548e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017289 | 0.017289 | 0.017289 | 0.0 | 74.68 Neigh | 0.003397 | 0.003397 | 0.003397 | 0.0 | 14.67 Comm | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001646 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 8 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22672 -668.34332 -668.34332 95.505783 348.82397 364.31976 -426.62639 -668.34332 0 22700 -668.34694 -668.34694 -326.34711 -278.10216 -279.42401 -421.51516 -668.34694 0 22709 -668.34714 -668.34714 79.183912 71.341905 -46.896148 213.10598 -668.34714 0 Loop time of 0.086602 on 1 procs for 37 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 = -668.343319269 -668.347144387 -668.347144387 Force two-norm initial, final = 0.768011 0.252634 Force max component initial, final = 0.466591 0.233155 Final line search alpha, max atom move = 9.39117e-08 2.1896e-08 Iterations, force evaluations = 37 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05346 | 0.05346 | 0.05346 | 0.0 | 61.73 Neigh | 0.024925 | 0.024925 | 0.024925 | 0.0 | 28.78 Comm | 0.0031981 | 0.0031981 | 0.0031981 | 0.0 | 3.69 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.08 Other | | 0.004934 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 52 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22709 -668.40814 -668.40814 -143.63306 -78.348588 -23.713502 -328.8371 -668.40814 0 22716 -668.40948 -668.40948 216.48661 271.20716 251.67569 126.577 -668.40948 0 Loop time of 0.030436 on 1 procs for 7 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 = -668.408142842 -668.409479716 -668.409479716 Force two-norm initial, final = 0.412779 0.432535 Force max component initial, final = 0.359604 0.296548 Final line search alpha, max atom move = 5.93216e-08 1.75917e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022658 | 0.022658 | 0.022658 | 0.0 | 74.44 Neigh | 0.0043099 | 0.0043099 | 0.0043099 | 0.0 | 14.16 Comm | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.11 Other | | 0.002375 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22716 -668.48065 -668.48065 -57.373189 82.12141 270.26346 -524.50444 -668.48065 0 22718 -668.48099 -668.48099 229.94373 227.13294 247.28818 215.41007 -668.48099 0 Loop time of 0.0178549 on 1 procs for 2 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 = -668.480648081 -668.480988297 -668.480988297 Force two-norm initial, final = 0.700626 0.506502 Force max component initial, final = 0.57348 0.270301 Final line search alpha, max atom move = 2.3574e-08 6.37208e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015208 | 0.015208 | 0.015208 | 0.0 | 85.18 Neigh | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 4.01 Comm | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001379 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22718 -668.55664 -668.55664 -24.350853 114.46057 261.0633 -448.57642 -668.55664 0 22750 -668.57049 -668.57049 161.66776 109.86915 182.44235 192.69177 -668.57049 0 Loop time of 0.0670962 on 1 procs for 32 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 = -668.556642722 -668.570489957 -668.570489957 Force two-norm initial, final = 0.748106 0.319548 Force max component initial, final = 0.490407 0.210693 Final line search alpha, max atom move = 7.64709e-08 1.61119e-08 Iterations, force evaluations = 32 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04388 | 0.04388 | 0.04388 | 0.0 | 65.40 Neigh | 0.017219 | 0.017219 | 0.017219 | 0.0 | 25.66 Comm | 0.0024261 | 0.0024261 | 0.0024261 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.07 Other | | 0.003525 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 48 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22750 -668.6554 -668.6554 -42.453151 173.38109 179.92488 -480.66542 -668.6554 0 22752 -668.65584 -668.65584 180.12869 178.27549 175.15179 186.95878 -668.65584 0 Loop time of 0.0166001 on 1 procs for 2 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 = -668.655396024 -668.655841925 -668.655841925 Force two-norm initial, final = 0.643491 0.423471 Force max component initial, final = 0.525354 0.20439 Final line search alpha, max atom move = 3.62668e-08 7.41257e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014106 | 0.014106 | 0.014106 | 0.0 | 84.97 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 4.40 Comm | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001269 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22752 -668.73256 -668.73256 0.83250328 289.86461 151.9561 -439.3232 -668.73256 0 22763 -668.74359 -668.74359 5.5515215 -139.2282 -48.60883 204.4916 -668.74359 0 Loop time of 0.0332448 on 1 procs for 11 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 = -668.732564732 -668.74358701 -668.74358701 Force two-norm initial, final = 0.745293 0.303063 Force max component initial, final = 0.480126 0.223565 Final line search alpha, max atom move = 1.01425e-07 2.2675e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024703 | 0.024703 | 0.024703 | 0.0 | 74.30 Neigh | 0.0048001 | 0.0048001 | 0.0048001 | 0.0 | 14.44 Comm | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002618 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22763 -668.8152 -668.8152 -214.22393 -98.040139 -100.57383 -444.05783 -668.8152 0 22778 -668.8213 -668.8213 91.576692 102.84461 69.270226 102.61524 -668.8213 0 Loop time of 0.0352819 on 1 procs for 15 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 = -668.815201568 -668.821299656 -668.821299656 Force two-norm initial, final = 0.583354 0.227563 Force max component initial, final = 0.485238 0.112355 Final line search alpha, max atom move = 1.78554e-07 2.00615e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024826 | 0.024826 | 0.024826 | 0.0 | 70.36 Neigh | 0.0067225 | 0.0067225 | 0.0067225 | 0.0 | 19.05 Comm | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002464 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 19 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22778 -668.88194 -668.88194 -173.58765 10.432059 7.569935 -538.76494 -668.88194 0 22800 -668.89015 -668.89015 27.41203 46.589145 66.582665 -30.935718 -668.89015 0 22813 -668.89124 -668.89124 171.25155 19.442857 229.70491 264.6069 -668.89124 0 Loop time of 0.065439 on 1 procs for 35 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.881938851 -668.891238431 -668.891238431 Force two-norm initial, final = 0.656687 0.3919 Force max component initial, final = 0.588616 0.289153 Final line search alpha, max atom move = 5.49222e-08 1.58809e-08 Iterations, force evaluations = 35 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041794 | 0.041794 | 0.041794 | 0.0 | 63.87 Neigh | 0.016916 | 0.016916 | 0.016916 | 0.0 | 25.85 Comm | 0.0024734 | 0.0024734 | 0.0024734 | 0.0 | 3.78 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.08 Other | | 0.004191 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22813 -668.94017 -668.94017 -99.558713 -156.78926 193.53175 -335.41863 -668.94017 0 22825 -668.94179 -668.94179 149.64441 272.406 110.55972 65.967508 -668.94179 0 Loop time of 0.0298519 on 1 procs for 12 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 = -668.94016915 -668.941785184 -668.941785184 Force two-norm initial, final = 0.486224 0.341623 Force max component initial, final = 0.366364 0.297548 Final line search alpha, max atom move = 8.04865e-08 2.39486e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021171 | 0.021171 | 0.021171 | 0.0 | 70.92 Neigh | 0.0056818 | 0.0056818 | 0.0056818 | 0.0 | 19.03 Comm | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.001925 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22825 -668.97047 -668.97047 -60.133005 82.838617 130.12002 -393.35765 -668.97047 0 22852 -668.97675 -668.97675 29.952194 105.2035 102.09632 -117.44324 -668.97675 0 Loop time of 0.116072 on 1 procs for 27 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.970473814 -668.976746018 -668.976746018 Force two-norm initial, final = 0.487547 0.247362 Force max component initial, final = 0.429595 0.128281 Final line search alpha, max atom move = 1.35025e-07 1.73211e-08 Iterations, force evaluations = 27 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060844 | 0.060844 | 0.060844 | 0.0 | 52.42 Neigh | 0.031672 | 0.031672 | 0.031672 | 0.0 | 27.29 Comm | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.05 Other | | 0.02137 | | | 18.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22852 -668.98334 -668.98334 -85.667828 -50.561216 194.69445 -401.13672 -668.98334 0 22856 -668.98341 -668.98341 -58.206801 -59.035858 4.8922949 -120.47684 -668.98341 0 Loop time of 0.0463541 on 1 procs for 4 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.98333517 -668.983411367 -668.983411367 Force two-norm initial, final = 0.509614 0.201929 Force max component initial, final = 0.438033 0.131579 Final line search alpha, max atom move = 1.97155e-07 2.59416e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042332 | 0.042332 | 0.042332 | 0.0 | 91.32 Neigh | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 3.13 Comm | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Other | | 0.001858 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22856 -668.96519 -668.96519 -68.456466 -174.33078 152.66922 -183.70785 -668.96519 0 22859 -668.96521 -668.96521 174.45086 128.49274 262.40322 132.45661 -668.96521 0 Loop time of 0.040303 on 1 procs for 3 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.965188427 -668.965214073 -668.965214073 Force two-norm initial, final = 0.347435 0.372797 Force max component initial, final = 0.200602 0.28649 Final line search alpha, max atom move = 6.65764e-08 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036848 | 0.036848 | 0.036848 | 0.0 | 91.43 Neigh | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 2.57 Comm | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.05 Other | | 0.00176 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22859 -668.92512 -668.92512 249.91706 39.089017 434.84683 275.81534 -668.92512 0 22879 -668.92514 -668.92514 127.89683 -63.278895 294.62794 152.34144 -668.92514 0 Loop time of 0.069386 on 1 procs for 20 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.925120719 -668.925137484 -668.925137484 Force two-norm initial, final = 0.586065 0.401806 Force max component initial, final = 0.474795 0.3217 Final line search alpha, max atom move = 0.00777122 0.0025 Iterations, force evaluations = 20 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058279 | 0.058279 | 0.058279 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.05 Other | | 0.009992 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22879 -668.86693 -668.86693 266.21581 -138.6441 453.25598 484.03556 -668.86693 0 22880 -668.86693 -668.86693 266.21581 -138.6441 453.25598 484.03556 -668.86693 0 Loop time of 0.043685 on 1 procs for 1 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.866926488 -668.866926488 -668.866926488 Force two-norm initial, final = 0.791118 0.791118 Force max component initial, final = 0.528526 0.528526 Final line search alpha, max atom move = 1.8044e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031358 | 0.031358 | 0.031358 | 0.0 | 71.78 Neigh | 0.010095 | 0.010095 | 0.010095 | 0.0 | 23.11 Comm | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.04 Other | | 0.001625 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22880 -668.795 -668.795 461.40296 -171.27278 571.36175 984.11991 -668.795 0 22890 -668.80266 -668.80266 -210.30802 -276.1258 -136.8479 -217.95036 -668.80266 0 Loop time of 0.0659001 on 1 procs for 10 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.79499762 -668.802664035 -668.802664035 Force two-norm initial, final = 1.33812 0.434205 Force max component initial, final = 1.07458 0.301691 Final line search alpha, max atom move = 6.90472e-08 2.08309e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058833 | 0.058833 | 0.058833 | 0.0 | 89.28 Neigh | 0.003547 | 0.003547 | 0.003547 | 0.0 | 5.38 Comm | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.05 Other | | 0.002477 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22890 -668.73078 -668.73078 25.98267 -201.20903 -86.984808 366.14185 -668.73078 0 22898 -668.7337 -668.7337 120.6317 197.27357 199.06399 -34.442445 -668.7337 0 Loop time of 0.0561202 on 1 procs for 8 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.730779961 -668.733701489 -668.733701489 Force two-norm initial, final = 0.513807 0.326117 Force max component initial, final = 0.399923 0.217463 Final line search alpha, max atom move = 1.36457e-07 2.96745e-08 Iterations, force evaluations = 8 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043662 | 0.043662 | 0.043662 | 0.0 | 77.80 Neigh | 0.0094199 | 0.0094199 | 0.0094199 | 0.0 | 16.79 Comm | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.05 Other | | 0.002033 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22898 -668.78978 -668.78978 -122.16941 115.39794 152.3298 -634.23596 -668.78978 0 22900 -668.7901 -668.7901 -109.21619 -123.98607 -125.51597 -78.146523 -668.7901 0 22909 -668.7915 -668.7915 63.273885 63.594336 63.769416 62.457902 -668.7915 0 Loop time of 0.066195 on 1 procs for 11 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.789784957 -668.791499561 -668.791499561 Force two-norm initial, final = 0.752742 0.133156 Force max component initial, final = 0.692771 0.0696365 Final line search alpha, max atom move = 5.01531e-07 3.49249e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055328 | 0.055328 | 0.055328 | 0.0 | 83.58 Neigh | 0.0075767 | 0.0075767 | 0.0075767 | 0.0 | 11.45 Comm | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 1.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Other | | 0.002086 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22909 -668.7291 -668.7291 315.57508 190.53326 77.617265 678.57472 -668.7291 0 22910 -668.7291 -668.7291 315.57508 190.53326 77.617265 678.57472 -668.7291 0 Loop time of 0.043834 on 1 procs for 1 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.729103478 -668.729103478 -668.729103478 Force two-norm initial, final = 0.799329 0.799329 Force max component initial, final = 0.741124 0.741124 Final line search alpha, max atom move = 1.28679e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030876 | 0.030876 | 0.030876 | 0.0 | 70.44 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 2.43 Comm | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.01116 | | | 25.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22910 -668.67276 -668.67276 528.1109 240.71452 64.548338 1279.0698 -668.67276 0 22911 -668.67276 -668.67276 528.1109 240.71452 64.548338 1279.0698 -668.67276 0 Loop time of 0.0396349 on 1 procs for 1 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.672761171 -668.672761171 -668.672761171 Force two-norm initial, final = 1.46529 1.46529 Force max component initial, final = 1.39697 1.39697 Final line search alpha, max atom move = 3.41336e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030694 | 0.030694 | 0.030694 | 0.0 | 77.44 Neigh | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 1.83 Comm | 0.0062566 | 0.0062566 | 0.0062566 | 0.0 | 15.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Other | | 0.001933 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22911 -668.62627 -668.62627 685.9618 196.6221 40.820938 1820.4423 -668.62627 0 22921 -668.6349 -668.6349 153.94905 126.6916 115.26911 219.88645 -668.6349 0 Loop time of 0.0738051 on 1 procs for 10 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.626273045 -668.63489508 -668.63489508 Force two-norm initial, final = 2.05405 0.375305 Force max component initial, final = 1.98825 0.240037 Final line search alpha, max atom move = 7.94605e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050312 | 0.050312 | 0.050312 | 0.0 | 68.17 Neigh | 0.019739 | 0.019739 | 0.019739 | 0.0 | 26.74 Comm | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.04 Other | | 0.002479 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22921 -668.6041 -668.6041 267.50459 51.427727 83.237987 667.84804 -668.6041 0 22924 -668.60417 -668.60417 215.29371 225.73089 223.28952 196.86072 -668.60417 0 Loop time of 0.04479 on 1 procs for 3 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.60410105 -668.604174894 -668.604174894 Force two-norm initial, final = 0.771696 0.466899 Force max component initial, final = 0.72963 0.246655 Final line search alpha, max atom move = 3.98393e-08 9.82656e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040256 | 0.040256 | 0.040256 | 0.0 | 89.88 Neigh | 0.002347 | 0.002347 | 0.002347 | 0.0 | 5.24 Comm | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Other | | 0.001517 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22924 -668.58546 -668.58546 323.14986 173.42055 208.55227 587.47676 -668.58546 0 22925 -668.58546 -668.58546 323.14986 173.42055 208.55227 587.47676 -668.58546 0 Loop time of 0.0371761 on 1 procs for 1 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.585457416 -668.585457416 -668.585457416 Force two-norm initial, final = 0.752159 0.752159 Force max component initial, final = 0.641839 0.641839 Final line search alpha, max atom move = 1.48585e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034748 | 0.034748 | 0.034748 | 0.0 | 93.47 Neigh | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 1.82 Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.04 Other | | 0.001278 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22925 -668.57938 -668.57938 436.01204 183.6215 210.38691 914.0277 -668.57938 0 22960 -668.58999 -668.58999 74.044049 95.44152 34.068989 92.621637 -668.58999 0 Loop time of 0.0639162 on 1 procs for 35 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.579376434 -668.589987902 -668.589987902 Force two-norm initial, final = 1.08351 0.175068 Force max component initial, final = 0.998608 0.104305 Final line search alpha, max atom move = 3.36408e-07 3.50889e-08 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043107 | 0.043107 | 0.043107 | 0.0 | 67.44 Neigh | 0.013983 | 0.013983 | 0.013983 | 0.0 | 21.88 Comm | 0.0022995 | 0.0022995 | 0.0022995 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.08 Other | | 0.004474 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22960 -668.59842 -668.59842 182.63988 179.26628 58.541715 310.11163 -668.59842 0 22961 -668.59842 -668.59842 182.63988 179.26628 58.541715 310.11163 -668.59842 0 Loop time of 0.0282929 on 1 procs for 1 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.598416808 -668.598416808 -668.598416808 Force two-norm initial, final = 0.407547 0.407547 Force max component initial, final = 0.338884 0.338884 Final line search alpha, max atom move = 5.62832e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024759 | 0.024759 | 0.024759 | 0.0 | 87.51 Neigh | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 3.98 Comm | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.05 Other | | 0.001791 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22961 -668.619 -668.619 282.11941 309.11514 106.43874 430.80435 -668.619 0 22973 -668.61901 -668.61901 279.43941 306.39247 104.02401 427.90177 -668.61901 0 Loop time of 0.0723448 on 1 procs for 12 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.619004665 -668.619005037 -668.619005037 Force two-norm initial, final = 0.597719 0.59303 Force max component initial, final = 0.470775 0.467603 Final line search alpha, max atom move = 0.00534641 0.0025 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044673 | 0.044673 | 0.044673 | 0.0 | 61.75 Neigh | 0.023432 | 0.023432 | 0.023432 | 0.0 | 32.39 Comm | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.05 Other | | 0.002655 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22973 -668.65101 -668.65101 341.05918 427.39884 171.37369 424.40501 -668.65101 0 22974 -668.65101 -668.65101 341.05918 427.39884 171.37369 424.40501 -668.65101 0 Loop time of 0.0308969 on 1 procs for 1 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.651008338 -668.651008338 -668.651008338 Force two-norm initial, final = 0.68992 0.68992 Force max component initial, final = 0.467054 0.467054 Final line search alpha, max atom move = 2.04189e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028492 | 0.028492 | 0.028492 | 0.0 | 92.22 Neigh | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 2.42 Comm | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Other | | 0.001175 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22974 -668.69285 -668.69285 327.18504 465.22671 245.64931 270.6791 -668.69285 0 22975 -668.69285 -668.69285 327.18504 465.22671 245.64931 270.6791 -668.69285 0 Loop time of 0.0317662 on 1 procs for 1 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.692847334 -668.692847334 -668.692847334 Force two-norm initial, final = 0.659927 0.659927 Force max component initial, final = 0.508392 0.508392 Final line search alpha, max atom move = 1.87587e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030052 | 0.030052 | 0.030052 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.001254 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22975 -668.74194 -668.74194 214.21389 376.69472 302.27306 -36.326113 -668.74194 0 22976 -668.74194 -668.74194 214.21389 376.69472 302.27306 -36.326113 -668.74194 0 Loop time of 0.0276461 on 1 procs for 1 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.741935016 -668.741935016 -668.741935016 Force two-norm initial, final = 0.581252 0.581252 Force max component initial, final = 0.411645 0.411645 Final line search alpha, max atom move = 2.31674e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025995 | 0.025995 | 0.025995 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.06 Other | | 0.001191 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22976 -668.7946 -668.7946 26.87052 208.39594 320.51669 -448.30107 -668.7946 0 22987 -668.80071 -668.80071 387.06876 508.08904 91.422762 561.69447 -668.80071 0 Loop time of 0.078362 on 1 procs for 11 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.794603179 -668.800705595 -668.800705595 Force two-norm initial, final = 0.750006 0.83508 Force max component initial, final = 0.489896 0.613973 Final line search alpha, max atom move = 1.56473e-08 9.60703e-09 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062511 | 0.062511 | 0.062511 | 0.0 | 79.77 Neigh | 0.012251 | 0.012251 | 0.012251 | 0.0 | 15.63 Comm | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.03 Other | | 0.002384 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22987 -668.85698 -668.85698 181.22883 390.45617 48.358991 104.87132 -668.85698 0 22988 -668.85698 -668.85698 181.22883 390.45617 48.358991 104.87132 -668.85698 0 Loop time of 0.0310781 on 1 procs for 1 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.856983187 -668.856983187 -668.856983187 Force two-norm initial, final = 0.483938 0.483938 Force max component initial, final = 0.426594 0.426594 Final line search alpha, max atom move = 4.47111e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029459 | 0.029459 | 0.029459 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.05 Other | | 0.0012 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22988 -668.90604 -668.90604 -3.7397552 349.4753 -47.464362 -313.23021 -668.90604 0 22994 -668.91053 -668.91053 312.73931 457.47067 76.013903 404.73335 -668.91053 0 Loop time of 0.040405 on 1 procs for 6 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.906042432 -668.910525676 -668.910525676 Force two-norm initial, final = 0.611865 0.68109 Force max component initial, final = 0.38182 0.499679 Final line search alpha, max atom move = 2.08833e-08 1.04349e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019479 | 0.019479 | 0.019479 | 0.0 | 48.21 Neigh | 0.002058 | 0.002058 | 0.002058 | 0.0 | 5.09 Comm | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.01811 | | | 44.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22994 -668.94998 -668.94998 153.02976 483.41805 -64.697332 40.368547 -668.94998 0 22995 -668.94998 -668.94998 153.02976 483.41805 -64.697332 40.368547 -668.94998 0 Loop time of 0.0266321 on 1 procs for 1 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.949984493 -668.949984493 -668.949984493 Force two-norm initial, final = 0.563918 0.563918 Force max component initial, final = 0.528068 0.528068 Final line search alpha, max atom move = 3.61194e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017291 | 0.017291 | 0.017291 | 0.0 | 64.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.008774 | | | 32.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22995 -668.97197 -668.97197 40.079437 545.65742 -208.29902 -217.12009 -668.97197 0 22998 -668.97232 -668.97232 36.738456 -72.215237 69.083313 113.34729 -668.97232 0 Loop time of 0.0559449 on 1 procs for 3 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.971966969 -668.972317133 -668.972317133 Force two-norm initial, final = 0.72216 0.291686 Force max component initial, final = 0.596056 0.123844 Final line search alpha, max atom move = 1.27785e-07 1.58254e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052439 | 0.052439 | 0.052439 | 0.0 | 93.73 Neigh | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 2.68 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Other | | 0.00141 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22998 -668.97365 -668.97365 1.028659 43.36615 -39.879614 -0.40055937 -668.97365 0 23000 -668.97557 -668.97557 1672.1126 1149.4348 2191.5891 1675.3139 -668.97557 0 23010 -668.97842 -668.97842 52.806408 111.98514 -31.455807 77.889895 -668.97842 0 Loop time of 0.0757291 on 1 procs for 12 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.973650873 -668.978422453 -668.978422453 Force two-norm initial, final = 0.262549 0.169356 Force max component initial, final = 0.0798957 0.122318 Final line search alpha, max atom move = 2.26587e-07 2.77156e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055137 | 0.055137 | 0.055137 | 0.0 | 72.81 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.95 Comm | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 1.07 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.04 Other | | 0.01902 | | | 25.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23010 -668.95643 -668.95643 101.99502 276.69611 -86.728566 116.01751 -668.95643 0 23018 -668.95643 -668.95643 101.85096 276.51236 -86.830487 115.87102 -668.95643 0 Loop time of 0.0846841 on 1 procs for 8 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.956428831 -668.95642885 -668.95642885 Force two-norm initial, final = 0.345847 0.345644 Force max component initial, final = 0.302225 0.302025 Final line search alpha, max atom move = 6.31521e-08 1.90735e-08 Iterations, force evaluations = 8 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063425 | 0.063425 | 0.063425 | 0.0 | 74.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.05 Other | | 0.02004 | | | 23.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23018 -668.91138 -668.91138 220.5755 438.62689 -86.76761 309.86724 -668.91138 0 23020 -668.91138 -668.91138 136.43185 340.94281 -152.03159 220.38433 -668.91138 0 Loop time of 0.055716 on 1 procs for 2 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.911381302 -668.911382919 -668.911382919 Force two-norm initial, final = 0.609527 0.492619 Force max component initial, final = 0.479097 0.372404 Final line search alpha, max atom move = 5.12172e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053428 | 0.053428 | 0.053428 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.03 Other | | 0.001722 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23020 -668.84578 -668.84578 284.42371 434.22651 -119.14448 538.18911 -668.84578 0 23021 -668.84578 -668.84578 284.42371 434.22651 -119.14448 538.18911 -668.84578 0 Loop time of 0.0394399 on 1 procs for 1 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.845783427 -668.845783427 -668.845783427 Force two-norm initial, final = 0.821322 0.821322 Force max component initial, final = 0.587863 0.587863 Final line search alpha, max atom move = 1.62227e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020286 | 0.020286 | 0.020286 | 0.0 | 51.44 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 1.83 Comm | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.01773 | | | 44.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23021 -668.76212 -668.76212 423.3597 398.75565 -78.814081 950.13753 -668.76212 0 23022 -668.76212 -668.76212 423.3597 398.75565 -78.814081 950.13753 -668.76212 0 Loop time of 0.0450389 on 1 procs for 1 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.762116273 -668.762116273 -668.762116273 Force two-norm initial, final = 1.23268 1.23268 Force max component initial, final = 1.03783 1.03783 Final line search alpha, max atom move = 4.59455e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033484 | 0.033484 | 0.033484 | 0.0 | 74.34 Neigh | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 2.40 Comm | 0.0081143 | 0.0081143 | 0.0081143 | 0.0 | 18.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.002331 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23022 -668.66251 -668.66251 541.03066 230.69418 -48.851472 1441.2493 -668.66251 0 23023 -668.66251 -668.66251 541.03066 230.69418 -48.851472 1441.2493 -668.66251 0 Loop time of 0.050396 on 1 procs for 1 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.66251073 -668.66251073 -668.66251073 Force two-norm initial, final = 1.75241 1.75241 Force max component initial, final = 1.57427 1.57427 Final line search alpha, max atom move = 3.02893e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034488 | 0.034488 | 0.034488 | 0.0 | 68.43 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 2.08 Comm | 0.01288 | 0.01288 | 0.01288 | 0.0 | 25.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Other | | 0.001961 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23023 -668.54948 -668.54948 663.99558 4.5511362 -33.978751 2021.4144 -668.54948 0 23050 -668.58586 -668.58586 89.882645 61.760607 60.724851 147.16248 -668.58586 0 Loop time of 0.137883 on 1 procs for 27 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.549476986 -668.585858235 -668.585858235 Force two-norm initial, final = 2.41791 0.208524 Force max component initial, final = 2.20799 0.160661 Final line search alpha, max atom move = 1.55104e-07 2.49193e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06582 | 0.06582 | 0.06582 | 0.0 | 47.74 Neigh | 0.064573 | 0.064573 | 0.064573 | 0.0 | 46.83 Comm | 0.0025179 | 0.0025179 | 0.0025179 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.05 Other | | 0.004909 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 34 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23050 -668.48504 -668.48504 250.62759 -29.654054 51.912179 729.62463 -668.48504 0 23060 -668.48753 -668.48753 -80.853769 -96.585245 -83.455396 -62.520666 -668.48753 0 Loop time of 0.071269 on 1 procs for 10 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.485038298 -668.487532096 -668.487532096 Force two-norm initial, final = 0.83173 0.202685 Force max component initial, final = 0.797289 0.105576 Final line search alpha, max atom move = 2.81202e-07 2.96881e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047497 | 0.047497 | 0.047497 | 0.0 | 66.65 Neigh | 0.0070701 | 0.0070701 | 0.0070701 | 0.0 | 9.92 Comm | 0.001183 | 0.001183 | 0.001183 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.05 Other | | 0.01549 | | | 21.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23060 -668.39345 -668.39345 169.42739 0.052818392 -90.570639 598.8 -668.39345 0 23083 -668.39863 -668.39863 69.859065 77.957578 86.447419 45.172198 -668.39863 0 Loop time of 0.085072 on 1 procs for 23 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.393449544 -668.39862563 -668.39862563 Force two-norm initial, final = 0.699538 0.168212 Force max component initial, final = 0.654462 0.0945117 Final line search alpha, max atom move = 4.02395e-07 3.80311e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044288 | 0.044288 | 0.044288 | 0.0 | 52.06 Neigh | 0.028272 | 0.028272 | 0.028272 | 0.0 | 33.23 Comm | 0.0096598 | 0.0096598 | 0.0096598 | 0.0 | 11.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.05 Other | | 0.002811 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 30 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23083 -668.31878 -668.31878 364.25019 283.27073 87.896526 721.58332 -668.31878 0 23084 -668.31878 -668.31878 364.25019 283.27073 87.896526 721.58332 -668.31878 0 Loop time of 0.026715 on 1 procs for 1 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.318775905 -668.318775905 -668.318775905 Force two-norm initial, final = 0.883768 0.883768 Force max component initial, final = 0.788774 0.788774 Final line search alpha, max atom move = 1.20906e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024293 | 0.024293 | 0.024293 | 0.0 | 90.94 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 2.69 Comm | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.001218 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23084 -668.25097 -668.25097 630.899 455.71754 92.926091 1344.0534 -668.25097 0 23100 -668.2617 -668.2617 119.91433 158.79316 -136.41827 337.36808 -668.2617 0 23135 -668.26803 -668.26803 102.13386 126.20917 92.386545 87.805857 -668.26803 0 Loop time of 0.187809 on 1 procs for 51 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.250966061 -668.268031704 -668.268031704 Force two-norm initial, final = 1.61378 0.206601 Force max component initial, final = 1.46921 0.138027 Final line search alpha, max atom move = 1.54091e-07 2.12688e-08 Iterations, force evaluations = 51 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12047 | 0.12047 | 0.12047 | 0.0 | 64.14 Neigh | 0.043121 | 0.043121 | 0.043121 | 0.0 | 22.96 Comm | 0.0033336 | 0.0033336 | 0.0033336 | 0.0 | 1.77 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.04 Other | | 0.0208 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 58 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23135 -668.22431 -668.22431 299.72922 230.78178 105.02619 563.37968 -668.22431 0 23136 -668.22431 -668.22431 299.72922 230.78178 105.02619 563.37968 -668.22431 0 Loop time of 0.0367539 on 1 procs for 1 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.224307163 -668.224307163 -668.224307163 Force two-norm initial, final = 0.695269 0.695269 Force max component initial, final = 0.61613 0.61613 Final line search alpha, max atom move = 1.54784e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033305 | 0.033305 | 0.033305 | 0.0 | 90.62 Neigh | 0.001054 | 0.001054 | 0.001054 | 0.0 | 2.87 Comm | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.001739 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23136 -668.19518 -668.19518 424.8857 270.42535 109.71194 894.51981 -668.19518 0 23146 -668.19772 -668.19772 -58.2832 -49.483514 -63.418852 -61.947236 -668.19772 0 Loop time of 0.05022 on 1 procs for 10 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.195180528 -668.197724156 -668.197724156 Force two-norm initial, final = 1.0591 0.171702 Force max component initial, final = 0.978276 0.0693841 Final line search alpha, max atom move = 4.81385e-07 3.34005e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022308 | 0.022308 | 0.022308 | 0.0 | 44.42 Neigh | 0.02513 | 0.02513 | 0.02513 | 0.0 | 50.04 Comm | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.04 Other | | 0.001793 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23146 -668.18627 -668.18627 9.7879065 -25.023053 -64.567084 118.95386 -668.18627 0 23147 -668.18627 -668.18627 9.7879065 -25.023053 -64.567084 118.95386 -668.18627 0 Loop time of 0.037462 on 1 procs for 1 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.186266797 -668.186266797 -668.186266797 Force two-norm initial, final = 0.198021 0.198021 Force max component initial, final = 0.130127 0.130127 Final line search alpha, max atom move = 2.93152e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034292 | 0.034292 | 0.034292 | 0.0 | 91.54 Neigh | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 1.89 Comm | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Other | | 0.001965 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23147 -668.19129 -668.19129 31.220476 8.2181952 -74.340271 159.7835 -668.19129 0 23148 -668.19129 -668.19129 31.220476 8.2181952 -74.340271 159.7835 -668.19129 0 Loop time of 0.0366161 on 1 procs for 1 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.191286102 -668.191286102 -668.191286102 Force two-norm initial, final = 0.234926 0.234926 Force max component initial, final = 0.174792 0.174792 Final line search alpha, max atom move = 2.18242e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033359 | 0.033359 | 0.033359 | 0.0 | 91.11 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 2.13 Comm | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Other | | 0.001833 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23148 -668.21234 -668.21234 -1.5083562 38.897004 -91.793533 48.371461 -668.21234 0 23161 -668.21588 -668.21588 103.76414 -84.904821 124.27868 271.91855 -668.21588 0 Loop time of 0.078289 on 1 procs for 13 steps with 116 atoms 35.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.212342051 -668.21588485 -668.21588485 Force two-norm initial, final = 0.192865 0.369142 Force max component initial, final = 0.100416 0.297473 Final line search alpha, max atom move = 7.13936e-08 2.12376e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072926 | 0.072926 | 0.072926 | 0.0 | 93.15 Neigh | 0.0023191 | 0.0023191 | 0.0023191 | 0.0 | 2.96 Comm | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Other | | 0.002169 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23161 -668.24997 -668.24997 -14.462956 -108.86996 94.918382 -29.437293 -668.24997 0 23180 -668.25248 -668.25248 -17.218559 45.750047 -80.534143 -16.871582 -668.25248 0 Loop time of 0.0821869 on 1 procs for 19 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.249974268 -668.252475637 -668.252475637 Force two-norm initial, final = 0.244722 0.112957 Force max component initial, final = 0.119102 0.0880869 Final line search alpha, max atom move = 8.55335e-07 7.53438e-08 Iterations, force evaluations = 19 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077051 | 0.077051 | 0.077051 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.07 Other | | 0.003863 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23180 -668.29975 -668.29975 -221.08746 -63.330827 -113.93068 -486.00087 -668.29975 0 23194 -668.30149 -668.30149 211.83503 109.68375 35.679913 490.14141 -668.30149 0 Loop time of 0.0815601 on 1 procs for 14 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.2997504 -668.301487032 -668.301487032 Force two-norm initial, final = 0.57511 0.555791 Force max component initial, final = 0.53164 0.536291 Final line search alpha, max atom move = 3.37202e-08 1.80838e-08 Iterations, force evaluations = 14 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05539 | 0.05539 | 0.05539 | 0.0 | 67.91 Neigh | 0.0064492 | 0.0064492 | 0.0064492 | 0.0 | 7.91 Comm | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.05 Other | | 0.01835 | | | 22.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23194 -668.36147 -668.36147 -69.8218 -85.507374 4.2183184 -128.17635 -668.36147 0 23200 -668.36378 -668.36378 298.74189 516.32941 -52.37571 432.27197 -668.36378 0 23202 -668.36383 -668.36383 -6.040854 54.141514 -83.841654 11.577579 -668.36383 0 Loop time of 0.0416639 on 1 procs for 8 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.361465759 -668.363832748 -668.363832748 Force two-norm initial, final = 0.301666 0.152906 Force max component initial, final = 0.140181 0.0916791 Final line search alpha, max atom move = 4.16092e-07 3.8147e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036265 | 0.036265 | 0.036265 | 0.0 | 87.04 Neigh | 0.0026853 | 0.0026853 | 0.0026853 | 0.0 | 6.45 Comm | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 2.01 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Other | | 0.001832 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23202 -668.43685 -668.43685 -318.27084 -149.84713 -102.6816 -702.28379 -668.43685 0 23224 -668.44245 -668.44245 37.677751 -21.756865 -203.05616 337.84627 -668.44245 0 Loop time of 0.127648 on 1 procs for 22 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.436854731 -668.442451201 -668.442451201 Force two-norm initial, final = 0.831495 0.436113 Force max component initial, final = 0.767988 0.369569 Final line search alpha, max atom move = 5.161e-08 1.90735e-08 Iterations, force evaluations = 22 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092308 | 0.092308 | 0.092308 | 0.0 | 72.31 Neigh | 0.017048 | 0.017048 | 0.017048 | 0.0 | 13.36 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 11.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Other | | 0.003675 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23224 -668.52721 -668.52721 -234.36508 -98.996078 -208.10093 -395.99824 -668.52721 0 23233 -668.53082 -668.53082 135.24557 159.58848 159.30219 86.846022 -668.53082 0 Loop time of 0.0416889 on 1 procs for 9 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.527214635 -668.530820112 -668.530820112 Force two-norm initial, final = 0.565158 0.293542 Force max component initial, final = 0.432936 0.174435 Final line search alpha, max atom move = 9.19479e-08 1.60389e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034749 | 0.034749 | 0.034749 | 0.0 | 83.35 Neigh | 0.0041523 | 0.0041523 | 0.0041523 | 0.0 | 9.96 Comm | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.001915 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23233 -668.61947 -668.61947 -70.575537 248.43176 157.78898 -617.94736 -668.61947 0 23247 -668.6259 -668.6259 186.83701 40.336773 119.3255 400.84877 -668.6259 0 Loop time of 0.0849628 on 1 procs for 14 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.619466927 -668.625903002 -668.625903002 Force two-norm initial, final = 0.789745 0.474513 Force max component initial, final = 0.675446 0.438329 Final line search alpha, max atom move = 3.97594e-08 1.74277e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073503 | 0.073503 | 0.073503 | 0.0 | 86.51 Neigh | 0.006948 | 0.006948 | 0.006948 | 0.0 | 8.18 Comm | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.04 Other | | 0.003067 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23247 -668.71147 -668.71147 3.0439945 186.28827 107.02966 -284.18595 -668.71147 0 23273 -668.71851 -668.71851 296.17099 387.86001 211.49314 289.15983 -668.71851 0 Loop time of 0.103277 on 1 procs for 26 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.71146878 -668.718513258 -668.718513258 Force two-norm initial, final = 0.49691 0.583514 Force max component initial, final = 0.310569 0.423763 Final line search alpha, max atom move = 2.92044e-08 1.23757e-08 Iterations, force evaluations = 26 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090265 | 0.090265 | 0.090265 | 0.0 | 87.40 Neigh | 0.0078683 | 0.0078683 | 0.0078683 | 0.0 | 7.62 Comm | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.05 Other | | 0.003443 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23273 -668.7979 -668.7979 69.144336 444.52459 179.79593 -416.88751 -668.7979 0 23289 -668.80138 -668.80138 241.70296 270.03476 272.80224 182.2719 -668.80138 0 Loop time of 0.0797882 on 1 procs for 16 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.79789554 -668.801382942 -668.801382942 Force two-norm initial, final = 0.730027 0.491093 Force max component initial, final = 0.485691 0.298031 Final line search alpha, max atom move = 4.38184e-08 1.30592e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06759 | 0.06759 | 0.06759 | 0.0 | 84.71 Neigh | 0.0073562 | 0.0073562 | 0.0073562 | 0.0 | 9.22 Comm | 0.001529 | 0.001529 | 0.001529 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.05 Other | | 0.003274 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23289 -668.87114 -668.87114 -42.183085 173.53475 230.78814 -530.87214 -668.87114 0 23291 -668.87139 -668.87139 166.84125 177.92665 180.6521 141.94499 -668.87139 0 Loop time of 0.0598521 on 1 procs for 2 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.871144007 -668.871388308 -668.871388308 Force two-norm initial, final = 0.685546 0.367858 Force max component initial, final = 0.57995 0.197308 Final line search alpha, max atom move = 7.53046e-08 1.48582e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039658 | 0.039658 | 0.039658 | 0.0 | 66.26 Neigh | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 1.86 Comm | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.04 Other | | 0.01835 | | | 30.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23291 -668.92338 -668.92338 -126.41493 -41.161648 154.04941 -492.13254 -668.92338 0 23300 -668.93102 -668.93102 -511.69727 -612.79205 -56.163527 -866.13623 -668.93102 0 23318 -668.93736 -668.93736 457.93847 678.10615 529.43468 166.27457 -668.93736 0 Loop time of 0.0521798 on 1 procs for 27 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 = -668.923382316 -668.937360321 -668.937360321 Force two-norm initial, final = 0.651039 0.964979 Force max component initial, final = 0.537586 0.740549 Final line search alpha, max atom move = 7.80984e-09 5.78357e-09 Iterations, force evaluations = 27 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035304 | 0.035304 | 0.035304 | 0.0 | 67.66 Neigh | 0.011446 | 0.011446 | 0.011446 | 0.0 | 21.94 Comm | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 3.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003499 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 29 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23318 -668.97514 -668.97514 202.28306 429.99758 556.99855 -380.14697 -668.97514 0 23338 -668.9832 -668.9832 63.090982 63.393778 10.671021 115.20815 -668.9832 0 Loop time of 0.052433 on 1 procs for 20 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 = -668.975142169 -668.983197074 -668.983197074 Force two-norm initial, final = 0.899128 0.19649 Force max component initial, final = 0.608228 0.125866 Final line search alpha, max atom move = 1.84966e-07 2.3281e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03333 | 0.03333 | 0.03333 | 0.0 | 63.57 Neigh | 0.013307 | 0.013307 | 0.013307 | 0.0 | 25.38 Comm | 0.0021665 | 0.0021665 | 0.0021665 | 0.0 | 4.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003587 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23338 -669.0002 -669.0002 -102.03316 -157.52336 110.84847 -259.42459 -669.0002 0 23349 -669.00105 -669.00105 62.102271 79.651161 67.46068 39.194972 -669.00105 0 Loop time of 0.0318921 on 1 procs for 11 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 = -669.000199155 -669.001054835 -669.001054835 Force two-norm initial, final = 0.379246 0.141771 Force max component initial, final = 0.283266 0.0869716 Final line search alpha, max atom move = 4.20712e-07 3.659e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021284 | 0.021284 | 0.021284 | 0.0 | 66.74 Neigh | 0.0072403 | 0.0072403 | 0.0072403 | 0.0 | 22.70 Comm | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.002183 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23349 -668.9923 -668.9923 8.5397771 -93.628666 221.40082 -102.15283 -668.9923 0 23352 -668.99238 -668.99238 24.821502 34.629155 -9.646414 49.481764 -668.99238 0 Loop time of 0.0169969 on 1 procs for 3 steps with 116 atoms 117.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.992299308 -668.992380145 -668.992380145 Force two-norm initial, final = 0.295063 0.101023 Force max component initial, final = 0.241731 0.05403 Final line search alpha, max atom move = 6.94969e-07 3.75492e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014167 | 0.014167 | 0.014167 | 0.0 | 83.35 Neigh | 0.001019 | 0.001019 | 0.001019 | 0.0 | 6.00 Comm | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001285 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 3 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23352 -668.96041 -668.96041 74.405573 -85.776882 169.36853 139.62507 -668.96041 0 23353 -668.96041 -668.96041 74.405573 -85.776882 169.36853 139.62507 -668.96041 0 Loop time of 0.020345 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 = -668.960408855 -668.960408855 -668.960408855 Force two-norm initial, final = 0.28116 0.28116 Force max component initial, final = 0.184919 0.184919 Final line search alpha, max atom move = 1.03145e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017175 | 0.017175 | 0.017175 | 0.0 | 84.42 Neigh | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 3.21 Comm | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.13 Other | | 0.00186 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23353 -668.90929 -668.90929 207.02685 -157.42585 336.031 442.47541 -668.90929 0 23368 -668.91146 -668.91146 160.50421 209.13385 217.46299 54.915789 -668.91146 0 Loop time of 0.0337379 on 1 procs for 15 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.909291923 -668.911464736 -668.911464736 Force two-norm initial, final = 0.671539 0.343249 Force max component initial, final = 0.483101 0.23742 Final line search alpha, max atom move = 8.03366e-08 1.90735e-08 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024117 | 0.024117 | 0.024117 | 0.0 | 71.48 Neigh | 0.00617 | 0.00617 | 0.00617 | 0.0 | 18.29 Comm | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002259 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23368 -668.84894 -668.84894 359.40366 215.49606 337.63315 525.08178 -668.84894 0 23369 -668.84894 -668.84894 359.40366 215.49606 337.63315 525.08178 -668.84894 0 Loop time of 0.0164962 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 = -668.848940044 -668.848940044 -668.848940044 Force two-norm initial, final = 0.74636 0.74636 Force max component initial, final = 0.573319 0.573319 Final line search alpha, max atom move = 1.66343e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014101 | 0.014101 | 0.014101 | 0.0 | 85.48 Neigh | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 4.09 Comm | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001246 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23369 -668.77945 -668.77945 611.43201 295.85155 409.51212 1128.9324 -668.77945 0 23383 -668.78645 -668.78645 44.404485 110.10613 -67.806783 90.914108 -668.78645 0 Loop time of 0.0389478 on 1 procs for 14 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 = -668.779451339 -668.786447074 -668.786447074 Force two-norm initial, final = 1.40325 0.205277 Force max component initial, final = 1.23264 0.120275 Final line search alpha, max atom move = 2.76471e-07 3.32525e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028907 | 0.028907 | 0.028907 | 0.0 | 74.22 Neigh | 0.005892 | 0.005892 | 0.005892 | 0.0 | 15.13 Comm | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.00285 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23383 -668.84334 -668.84334 -228.02719 13.542576 -165.86626 -531.75788 -668.84334 0 23391 -668.84408 -668.84408 -103.01844 2.7830092 -86.643529 -225.19479 -668.84408 0 Loop time of 0.0244009 on 1 procs for 8 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 = -668.843337502 -668.844082567 -668.844082567 Force two-norm initial, final = 0.621073 0.270668 Force max component initial, final = 0.580773 0.245974 Final line search alpha, max atom move = 1.9021e-07 4.67868e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018391 | 0.018391 | 0.018391 | 0.0 | 75.37 Neigh | 0.0036802 | 0.0036802 | 0.0036802 | 0.0 | 15.08 Comm | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.001546 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23391 -668.78693 -668.78693 167.33032 142.72752 -40.966462 400.2299 -668.78693 0 23392 -668.78693 -668.78693 167.33032 142.72752 -40.966462 400.2299 -668.78693 0 Loop time of 0.017983 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 = -668.786925955 -668.786925955 -668.786925955 Force two-norm initial, final = 0.489509 0.489509 Force max component initial, final = 0.437094 0.437094 Final line search alpha, max atom move = 4.36371e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015329 | 0.015329 | 0.015329 | 0.0 | 85.24 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 3.89 Comm | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001426 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23392 -668.73507 -668.73507 402.90254 198.02773 -7.7595103 1018.4394 -668.73507 0 23400 -668.73866 -668.73866 545.10096 460.48765 385.31019 789.50504 -668.73866 0 23402 -668.73868 -668.73868 147.28028 116.58256 71.867066 253.39121 -668.73868 0 Loop time of 0.0313051 on 1 procs for 10 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 = -668.735070915 -668.73868252 -668.73868252 Force two-norm initial, final = 1.17058 0.342634 Force max component initial, final = 1.11224 0.276667 Final line search alpha, max atom move = 6.89402e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021177 | 0.021177 | 0.021177 | 0.0 | 67.65 Neigh | 0.0069628 | 0.0069628 | 0.0069628 | 0.0 | 22.24 Comm | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 3.48 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.13 Other | | 0.002018 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23402 -668.69881 -668.69881 334.82511 96.931222 97.730212 809.81389 -668.69881 0 23405 -668.69884 -668.69884 174.51178 175.60671 175.1212 172.80744 -668.69884 0 Loop time of 0.0233099 on 1 procs for 3 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.698806242 -668.698844772 -668.698844772 Force two-norm initial, final = 0.912152 0.36892 Force max component initial, final = 0.884543 0.19185 Final line search alpha, max atom move = 5.31687e-08 1.02004e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018567 | 0.018567 | 0.018567 | 0.0 | 79.65 Neigh | 0.0021617 | 0.0021617 | 0.0021617 | 0.0 | 9.27 Comm | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001837 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23405 -668.66922 -668.66922 334.17726 120.47795 206.24753 675.8063 -668.66922 0 23406 -668.66922 -668.66922 334.17726 120.47795 206.24753 675.8063 -668.66922 0 Loop time of 0.0209088 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 = -668.669217521 -668.669217521 -668.669217521 Force two-norm initial, final = 0.816737 0.816737 Force max component initial, final = 0.738216 0.738216 Final line search alpha, max atom move = 1.29186e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01775 | 0.01775 | 0.01775 | 0.0 | 84.89 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 3.23 Comm | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001863 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23406 -668.6509 -668.6509 477.66317 85.044676 232.60366 1115.3412 -668.6509 0 23407 -668.6509 -668.6509 477.66317 85.044676 232.60366 1115.3412 -668.6509 0 Loop time of 0.0241878 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 = -668.650896528 -668.650896528 -668.650896528 Force two-norm initial, final = 1.28215 1.28215 Force max component initial, final = 1.21834 1.21834 Final line search alpha, max atom move = 3.91382e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020294 | 0.020294 | 0.020294 | 0.0 | 83.90 Neigh | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 3.69 Comm | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.002273 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23407 -668.6447 -668.6447 608.07032 102.27178 246.76397 1475.1752 -668.6447 0 23411 -668.64495 -668.64495 110.94988 117.24665 117.99866 97.604343 -668.64495 0 Loop time of 0.0229838 on 1 procs for 4 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 = -668.64470092 -668.644946898 -668.644946898 Force two-norm initial, final = 1.67221 0.397054 Force max component initial, final = 1.61141 0.128944 Final line search alpha, max atom move = 7.39603e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017497 | 0.017497 | 0.017497 | 0.0 | 76.13 Neigh | 0.0030861 | 0.0030861 | 0.0030861 | 0.0 | 13.43 Comm | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.001631 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23411 -668.65141 -668.65141 221.69031 192.51947 116.74729 355.80418 -668.65141 0 23412 -668.65141 -668.65141 221.69031 192.51947 116.74729 355.80418 -668.65141 0 Loop time of 0.0177228 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 = -668.651405911 -668.651405911 -668.651405911 Force two-norm initial, final = 0.584581 0.584581 Force max component initial, final = 0.388737 0.388737 Final line search alpha, max atom move = 2.45327e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015064 | 0.015064 | 0.015064 | 0.0 | 84.99 Neigh | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 3.93 Comm | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.07 Other | | 0.001444 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23412 -668.67017 -668.67017 304.98107 304.08741 108.20891 502.6469 -668.67017 0 23413 -668.67017 -668.67017 304.98107 304.08741 108.20891 502.6469 -668.67017 0 Loop time of 0.0212889 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 = -668.670166134 -668.670166134 -668.670166134 Force two-norm initial, final = 0.747916 0.747916 Force max component initial, final = 0.549171 0.549171 Final line search alpha, max atom move = 1.73657e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018039 | 0.018039 | 0.018039 | 0.0 | 84.74 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 3.37 Comm | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001869 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23413 -668.70065 -668.70065 339.96226 404.44905 100.80573 514.63202 -668.70065 0 23414 -668.70065 -668.70065 339.96226 404.44905 100.80573 514.63202 -668.70065 0 Loop time of 0.016099 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 = -668.700645034 -668.700645034 -668.700645034 Force two-norm initial, final = 0.804373 0.804373 Force max component initial, final = 0.562265 0.562265 Final line search alpha, max atom move = 1.69613e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013693 | 0.013693 | 0.013693 | 0.0 | 85.06 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 4.38 Comm | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.00119 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23414 -668.74147 -668.74147 301.71399 429.45519 99.078483 376.60831 -668.74147 0 23415 -668.74147 -668.74147 301.71399 429.45519 99.078483 376.60831 -668.74147 0 Loop time of 0.0160608 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 = -668.741472017 -668.741472017 -668.741472017 Force two-norm initial, final = 0.714225 0.714225 Force max component initial, final = 0.469205 0.469205 Final line search alpha, max atom move = 2.03253e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013613 | 0.013613 | 0.013613 | 0.0 | 84.76 Neigh | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 4.61 Comm | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001191 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23415 -668.79022 -668.79022 176.1668 341.09723 95.248143 92.155034 -668.79022 0 23424 -668.79563 -668.79563 256.24504 119.28715 331.77431 317.67368 -668.79563 0 Loop time of 0.0410371 on 1 procs for 9 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.790221558 -668.795626519 -668.795626519 Force two-norm initial, final = 0.519067 0.553645 Force max component initial, final = 0.372668 0.362523 Final line search alpha, max atom move = 3.13729e-08 1.13734e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034998 | 0.034998 | 0.034998 | 0.0 | 85.28 Neigh | 0.002254 | 0.002254 | 0.002254 | 0.0 | 5.49 Comm | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002748 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23424 -668.84892 -668.84892 62.841042 -39.972666 307.46338 -78.967592 -668.84892 0 23425 -668.84892 -668.84892 62.841042 -39.972666 307.46338 -78.967592 -668.84892 0 Loop time of 0.030962 on 1 procs for 1 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.848923114 -668.848923114 -668.848923114 Force two-norm initial, final = 0.378529 0.378529 Force max component initial, final = 0.335914 0.335914 Final line search alpha, max atom move = 5.67808e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029103 | 0.029103 | 0.029103 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.05 Other | | 0.001412 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23425 -668.90047 -668.90047 -139.64888 -169.52858 246.39405 -495.8121 -668.90047 0 23439 -668.90328 -668.90328 285.31988 303.51035 -9.9014368 562.35072 -668.90328 0 Loop time of 0.079824 on 1 procs for 14 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.900471553 -668.903276649 -668.903276649 Force two-norm initial, final = 0.671181 0.700916 Force max component initial, final = 0.541692 0.614568 Final line search alpha, max atom move = 1.68381e-08 1.03482e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068775 | 0.068775 | 0.068775 | 0.0 | 86.16 Neigh | 0.0069771 | 0.0069771 | 0.0069771 | 0.0 | 8.74 Comm | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.05 Other | | 0.002713 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23439 -668.94849 -668.94849 113.1559 271.78014 -118.51402 186.20157 -668.94849 0 23440 -668.94849 -668.94849 113.1559 271.78014 -118.51402 186.20157 -668.94849 0 Loop time of 0.0333331 on 1 procs for 1 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.948494101 -668.948494101 -668.948494101 Force two-norm initial, final = 0.412473 0.412473 Force max component initial, final = 0.296875 0.296875 Final line search alpha, max atom move = 6.42476e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031256 | 0.031256 | 0.031256 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Other | | 0.001574 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23440 -668.97961 -668.97961 -11.36069 321.97381 -256.3455 -99.710384 -668.97961 0 23442 -668.97978 -668.97978 69.411751 -16.002796 120.81114 103.42691 -668.97978 0 Loop time of 0.035517 on 1 procs for 2 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.9796122 -668.9797776 -668.9797776 Force two-norm initial, final = 0.520726 0.294541 Force max component initial, final = 0.351703 0.131994 Final line search alpha, max atom move = 1.02161e-07 1.34845e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032619 | 0.032619 | 0.032619 | 0.0 | 91.84 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 1.99 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.001629 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23442 -668.9923 -668.9923 12.092461 108.59232 -13.355995 -58.958944 -668.9923 0 23449 -668.9951 -668.9951 62.490594 46.977266 -68.83019 209.3247 -668.9951 0 Loop time of 0.0605321 on 1 procs for 7 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.992302258 -668.995101083 -668.995101083 Force two-norm initial, final = 0.304763 0.257865 Force max component initial, final = 0.118615 0.22867 Final line search alpha, max atom move = 1.15582e-07 2.64301e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034421 | 0.034421 | 0.034421 | 0.0 | 56.86 Neigh | 0.0036113 | 0.0036113 | 0.0036113 | 0.0 | 5.97 Comm | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.02165 | | | 35.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23449 -668.9852 -668.9852 92.170063 247.07495 -168.7448 198.18003 -668.9852 0 23450 -668.9852 -668.9852 92.170063 247.07495 -168.7448 198.18003 -668.9852 0 Loop time of 0.0289381 on 1 procs for 1 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.985202654 -668.985202654 -668.985202654 Force two-norm initial, final = 0.399705 0.399705 Force max component initial, final = 0.269866 0.269866 Final line search alpha, max atom move = 7.06776e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026429 | 0.026429 | 0.026429 | 0.0 | 91.33 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 2.46 Comm | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.06 Other | | 0.001313 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23450 -668.95108 -668.95108 202.74333 476.48253 -216.60787 348.35532 -668.95108 0 23453 -668.95115 -668.95115 58.743024 76.694528 52.835534 46.69901 -668.95115 0 Loop time of 0.031312 on 1 procs for 3 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.951080916 -668.951148124 -668.951148124 Force two-norm initial, final = 0.697363 0.1649 Force max component initial, final = 0.520435 0.0837554 Final line search alpha, max atom move = 4.09532e-07 3.43005e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029209 | 0.029209 | 0.029209 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.001572 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23453 -668.89435 -668.89435 220.42099 273.65619 49.467868 338.13891 -668.89435 0 23454 -668.89435 -668.89435 220.42099 273.65619 49.467868 338.13891 -668.89435 0 Loop time of 0.0173988 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 = -668.894346965 -668.894346965 -668.894346965 Force two-norm initial, final = 0.539829 0.539829 Force max component initial, final = 0.369349 0.369349 Final line search alpha, max atom move = 2.58204e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014722 | 0.014722 | 0.014722 | 0.0 | 84.62 Neigh | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 4.27 Comm | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001386 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23454 -668.81733 -668.81733 390.24838 365.11739 68.369229 737.25853 -668.81733 0 23462 -668.82381 -668.82381 239.08461 96.76651 348.3675 272.11981 -668.82381 0 Loop time of 0.031713 on 1 procs for 8 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 = -668.817327678 -668.823810905 -668.823810905 Force two-norm initial, final = 1.00237 0.503257 Force max component initial, final = 0.805308 0.380649 Final line search alpha, max atom move = 2.50539e-08 9.53674e-09 Iterations, force evaluations = 8 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024194 | 0.024194 | 0.024194 | 0.0 | 76.29 Neigh | 0.0039492 | 0.0039492 | 0.0039492 | 0.0 | 12.45 Comm | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002475 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23462 -668.73536 -668.73536 371.9301 36.233669 365.57789 713.97873 -668.73536 0 23463 -668.73536 -668.73536 371.9301 36.233669 365.57789 713.97873 -668.73536 0 Loop time of 0.0189261 on 1 procs for 1 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.735357897 -668.735357897 -668.735357897 Force two-norm initial, final = 0.909889 0.909889 Force max component initial, final = 0.779964 0.779964 Final line search alpha, max atom move = 1.22272e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016097 | 0.016097 | 0.016097 | 0.0 | 85.05 Neigh | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 3.67 Comm | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001574 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23463 -668.63179 -668.63179 475.25598 -164.26506 372.5289 1217.5041 -668.63179 0 23496 -668.64361 -668.64361 46.546721 -70.956415 161.70414 48.892443 -668.64361 0 Loop time of 0.054945 on 1 procs for 33 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 = -668.631794632 -668.64361438 -668.64361438 Force two-norm initial, final = 1.47851 0.210965 Force max component initial, final = 1.33002 0.176696 Final line search alpha, max atom move = 2.31042e-07 4.08243e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039898 | 0.039898 | 0.039898 | 0.0 | 72.61 Neigh | 0.0090525 | 0.0090525 | 0.0090525 | 0.0 | 16.48 Comm | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.004107 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23496 -668.5389 -668.5389 144.59394 -297.03607 154.73863 576.07926 -668.5389 0 23500 -668.53916 -668.53916 -119.85037 -341.69282 -213.37176 195.51346 -668.53916 0 23540 -668.54286 -668.54286 137.14034 41.520659 236.14381 133.75654 -668.54286 0 Loop time of 0.0622849 on 1 procs for 44 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 = -668.538901567 -668.542857422 -668.542857422 Force two-norm initial, final = 0.759957 0.300837 Force max component initial, final = 0.629501 0.258069 Final line search alpha, max atom move = 6.74921e-08 1.74176e-08 Iterations, force evaluations = 44 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04684 | 0.04684 | 0.04684 | 0.0 | 75.20 Neigh | 0.0089142 | 0.0089142 | 0.0089142 | 0.0 | 14.31 Comm | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 3.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.08 Other | | 0.004435 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23540 -668.43885 -668.43885 311.18242 -51.148356 235.05615 749.63946 -668.43885 0 23541 -668.43885 -668.43885 311.18242 -51.148356 235.05615 749.63946 -668.43885 0 Loop time of 0.016788 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 = -668.438845985 -668.438845985 -668.438845985 Force two-norm initial, final = 0.895544 0.895544 Force max component initial, final = 0.819235 0.819235 Final line search alpha, max atom move = 1.1641e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013979 | 0.013979 | 0.013979 | 0.0 | 83.27 Neigh | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 6.20 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001254 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23541 -668.33733 -668.33733 587.28361 42.602025 253.40753 1465.8413 -668.33733 0 23578 -668.35195 -668.35195 18.684427 4.8540975 -13.082244 64.281428 -668.35195 0 Loop time of 0.0670528 on 1 procs for 37 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 = -668.337334869 -668.351945526 -668.351945526 Force two-norm initial, final = 1.70868 0.108173 Force max component initial, final = 1.60193 0.070229 Final line search alpha, max atom move = 6.14211e-07 4.31354e-08 Iterations, force evaluations = 37 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040044 | 0.040044 | 0.040044 | 0.0 | 59.72 Neigh | 0.020459 | 0.020459 | 0.020459 | 0.0 | 30.51 Comm | 0.0026476 | 0.0026476 | 0.0026476 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.07 Other | | 0.003853 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 52 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23578 -668.27425 -668.27425 352.71208 242.21744 33.436587 782.48222 -668.27425 0 23592 -668.27745 -668.27745 25.69932 21.355829 6.681591 49.060538 -668.27745 0 Loop time of 0.0292821 on 1 procs for 14 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 = -668.274248448 -668.277451892 -668.277451892 Force two-norm initial, final = 0.931576 0.108961 Force max component initial, final = 0.855498 0.0536301 Final line search alpha, max atom move = 1.00709e-06 5.40101e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021856 | 0.021856 | 0.021856 | 0.0 | 74.64 Neigh | 0.004488 | 0.004488 | 0.004488 | 0.0 | 15.33 Comm | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.001978 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23592 -668.21712 -668.21712 335.08669 242.04304 66.117537 697.09951 -668.21712 0 23600 -668.22029 -668.22029 489.67286 498.48304 264.59919 705.93634 -668.22029 0 23602 -668.22033 -668.22033 -114.62615 -96.03627 -147.14205 -100.70013 -668.22033 0 Loop time of 0.0370121 on 1 procs for 10 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 = -668.217121773 -668.220328469 -668.220328469 Force two-norm initial, final = 0.857848 0.255397 Force max component initial, final = 0.762308 0.160959 Final line search alpha, max atom move = 1.53065e-07 2.46372e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027536 | 0.027536 | 0.027536 | 0.0 | 74.40 Neigh | 0.0051425 | 0.0051425 | 0.0051425 | 0.0 | 13.89 Comm | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 3.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.13 Other | | 0.003018 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23602 -668.17799 -668.17799 122.94972 50.612075 -91.705342 409.94241 -668.17799 0 23643 -668.18937 -668.18937 267.39954 276.64405 244.73878 280.81581 -668.18937 0 Loop time of 0.0748601 on 1 procs for 41 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 = -668.17798589 -668.189368678 -668.189368678 Force two-norm initial, final = 0.503939 0.510123 Force max component initial, final = 0.448402 0.3071 Final line search alpha, max atom move = 3.79364e-08 1.16503e-08 Iterations, force evaluations = 41 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047265 | 0.047265 | 0.047265 | 0.0 | 63.14 Neigh | 0.019924 | 0.019924 | 0.019924 | 0.0 | 26.61 Comm | 0.0028093 | 0.0028093 | 0.0028093 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.09 Other | | 0.004797 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23643 -668.16637 -668.16637 417.86668 361.82186 281.35646 610.42172 -668.16637 0 23645 -668.16639 -668.16639 277.37131 223.53017 147.19361 461.39013 -668.16639 0 Loop time of 0.0211079 on 1 procs for 2 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 = -668.166366866 -668.166388962 -668.166388962 Force two-norm initial, final = 0.840465 0.59127 Force max component initial, final = 0.667824 0.504791 Final line search alpha, max atom move = 1.88925e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016711 | 0.016711 | 0.016711 | 0.0 | 79.17 Neigh | 0.0020683 | 0.0020683 | 0.0020683 | 0.0 | 9.80 Comm | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001653 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23645 -668.15733 -668.15733 349.6651 267.51982 158.25874 623.21672 -668.15733 0 23646 -668.15733 -668.15733 349.6651 267.51982 158.25874 623.21672 -668.15733 0 Loop time of 0.016326 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 = -668.157327246 -668.157327246 -668.157327246 Force two-norm initial, final = 0.773273 0.773273 Force max component initial, final = 0.681857 0.681857 Final line search alpha, max atom move = 1.39864e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013914 | 0.013914 | 0.013914 | 0.0 | 85.23 Neigh | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 4.18 Comm | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001234 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23646 -668.16284 -668.16284 347.6297 289.84507 140.95822 612.0858 -668.16284 0 23647 -668.16284 -668.16284 347.6297 289.84507 140.95822 612.0858 -668.16284 0 Loop time of 0.0188699 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 = -668.162838026 -668.162838026 -668.162838026 Force two-norm initial, final = 0.766471 0.766471 Force max component initial, final = 0.669678 0.669678 Final line search alpha, max atom move = 1.42408e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016076 | 0.016076 | 0.016076 | 0.0 | 85.19 Neigh | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 3.56 Comm | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001564 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23647 -668.18238 -668.18238 266.49246 279.93893 96.226126 423.31234 -668.18238 0 23648 -668.18238 -668.18238 266.49246 279.93893 96.226126 423.31234 -668.18238 0 Loop time of 0.0173361 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 = -668.182383261 -668.182383261 -668.182383261 Force two-norm initial, final = 0.56914 0.56914 Force max component initial, final = 0.463143 0.463143 Final line search alpha, max atom move = 2.05914e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014379 | 0.014379 | 0.014379 | 0.0 | 82.94 Neigh | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 6.43 Comm | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001326 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23648 -668.2145 -668.2145 93.203882 204.36797 26.684116 48.559561 -668.2145 0 23649 -668.2145 -668.2145 93.203882 204.36797 26.684116 48.559561 -668.2145 0 Loop time of 0.0136499 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 = -668.214503129 -668.214503129 -668.214503129 Force two-norm initial, final = 0.247956 0.247956 Force max component initial, final = 0.223597 0.223597 Final line search alpha, max atom move = 1.70606e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012209 | 0.012209 | 0.012209 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.07 Other | | 0.001043 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23649 -668.25761 -668.25761 -171.5179 40.221459 -57.899121 -496.87604 -668.25761 0 23677 -668.26174 -668.26174 2.8908502 6.9979437 -1.3336647 3.0082717 -668.26174 0 Loop time of 0.0674999 on 1 procs for 28 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 = -668.257607567 -668.261735849 -668.261735849 Force two-norm initial, final = 0.602364 0.0623145 Force max component initial, final = 0.543628 0.0153464 Final line search alpha, max atom move = 1.90735e-06 2.9271e-08 Iterations, force evaluations = 28 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045722 | 0.045722 | 0.045722 | 0.0 | 67.74 Neigh | 0.014246 | 0.014246 | 0.014246 | 0.0 | 21.10 Comm | 0.0025187 | 0.0025187 | 0.0025187 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.08 Other | | 0.004957 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23677 -668.32069 -668.32069 -331.03944 -225.28056 -82.548796 -685.28895 -668.32069 0 23687 -668.32338 -668.32338 41.751754 -26.137886 27.610425 123.78272 -668.32338 0 Loop time of 0.0288641 on 1 procs for 10 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 = -668.320687821 -668.323383303 -668.323383303 Force two-norm initial, final = 0.832291 0.165916 Force max component initial, final = 0.749617 0.135422 Final line search alpha, max atom move = 2.24734e-07 3.0434e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01954 | 0.01954 | 0.01954 | 0.0 | 67.70 Neigh | 0.0064924 | 0.0064924 | 0.0064924 | 0.0 | 22.49 Comm | 0.001054 | 0.001054 | 0.001054 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.001754 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23687 -668.3962 -668.3962 -306.71483 -244.40925 -33.407783 -642.32745 -668.3962 0 23694 -668.40067 -668.40067 1001.5347 1141.929 861.1139 1001.5612 -668.40067 0 Loop time of 0.033026 on 1 procs for 7 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 = -668.396203244 -668.400673384 -668.400673384 Force two-norm initial, final = 0.808547 1.91466 Force max component initial, final = 0.702477 1.24847 Final line search alpha, max atom move = 2.4006e-09 2.99708e-09 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023982 | 0.023982 | 0.023982 | 0.0 | 72.62 Neigh | 0.005394 | 0.005394 | 0.005394 | 0.0 | 16.33 Comm | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.00242 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23694 -668.48481 -668.48481 710.70487 1066.016 828.8927 237.20586 -668.48481 0 23700 -668.4865 -668.4865 -853.83063 -1372.3704 -1293.6414 104.51994 -668.4865 0 23719 -668.49565 -668.49565 67.233416 174.45187 -1.4804959 28.728874 -668.49565 0 Loop time of 0.0507622 on 1 procs for 25 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 = -668.484812643 -668.495649989 -668.495649989 Force two-norm initial, final = 1.53852 0.231702 Force max component initial, final = 1.16519 0.190647 Final line search alpha, max atom move = 2.00092e-07 3.8147e-08 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039261 | 0.039261 | 0.039261 | 0.0 | 77.34 Neigh | 0.005605 | 0.005605 | 0.005605 | 0.0 | 11.04 Comm | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 3.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.10 Other | | 0.004199 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23719 -668.58948 -668.58948 -144.95592 294.42749 -12.635183 -716.66007 -668.58948 0 23729 -668.59322 -668.59322 48.684913 10.218623 -29.887418 165.72353 -668.59322 0 Loop time of 0.0333531 on 1 procs for 10 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 = -668.589484937 -668.59322117 -668.59322117 Force two-norm initial, final = 0.8774 0.224913 Force max component initial, final = 0.783372 0.181218 Final line search alpha, max atom move = 1.2072e-07 2.18767e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023562 | 0.023562 | 0.023562 | 0.0 | 70.64 Neigh | 0.0061762 | 0.0061762 | 0.0061762 | 0.0 | 18.52 Comm | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.11 Other | | 0.002409 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23729 -668.68317 -668.68317 -135.34112 179.77752 -36.204964 -549.5959 -668.68317 0 23745 -668.69229 -668.69229 57.9744 150.32697 -53.914525 77.510758 -668.69229 0 Loop time of 0.0378489 on 1 procs for 16 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 = -668.683172938 -668.692291218 -668.692291218 Force two-norm initial, final = 0.691879 0.253779 Force max component initial, final = 0.600672 0.164235 Final line search alpha, max atom move = 1.16135e-07 1.90735e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028627 | 0.028627 | 0.028627 | 0.0 | 75.64 Neigh | 0.0050178 | 0.0050178 | 0.0050178 | 0.0 | 13.26 Comm | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.10 Other | | 0.00291 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23745 -668.77793 -668.77793 -175.68105 221.17115 -71.973288 -676.241 -668.77793 0 23763 -668.78439 -668.78439 154.37625 219.1843 251.82791 -7.8834499 -668.78439 0 Loop time of 0.041353 on 1 procs for 18 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 = -668.777928558 -668.784393559 -668.784393559 Force two-norm initial, final = 0.833741 0.391431 Force max component initial, final = 0.738927 0.275138 Final line search alpha, max atom move = 7.83613e-08 2.15601e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027781 | 0.027781 | 0.027781 | 0.0 | 67.18 Neigh | 0.0090847 | 0.0090847 | 0.0090847 | 0.0 | 21.97 Comm | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.002894 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23763 -668.86072 -668.86072 -144.33698 121.00975 226.25579 -780.27648 -668.86072 0 23785 -668.86765 -668.86765 95.804416 78.742123 20.750346 187.92078 -668.86765 0 Loop time of 0.042006 on 1 procs for 22 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 = -668.86072418 -668.867654416 -668.867654416 Force two-norm initial, final = 0.933658 0.243564 Force max component initial, final = 0.852422 0.205383 Final line search alpha, max atom move = 1.23702e-07 2.54062e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027158 | 0.027158 | 0.027158 | 0.0 | 64.65 Neigh | 0.010699 | 0.010699 | 0.010699 | 0.0 | 25.47 Comm | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.13 Other | | 0.00253 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23785 -668.93262 -668.93262 -236.61945 -158.69903 9.6146639 -560.77398 -668.93262 0 23800 -668.93538 -668.93538 -51.570299 -131.16667 -435.08969 411.54547 -668.93538 0 23816 -668.93946 -668.93946 167.96871 286.9679 50.61807 166.32017 -668.93946 0 Loop time of 0.0545471 on 1 procs for 31 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 = -668.932616779 -668.939456899 -668.939456899 Force two-norm initial, final = 0.667584 0.395027 Force max component initial, final = 0.612506 0.31336 Final line search alpha, max atom move = 6.08677e-08 1.90735e-08 Iterations, force evaluations = 31 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039885 | 0.039885 | 0.039885 | 0.0 | 73.12 Neigh | 0.008811 | 0.008811 | 0.008811 | 0.0 | 16.15 Comm | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 3.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.08 Other | | 0.00394 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23816 -668.99045 -668.99045 -137.07626 -4.9280632 89.642651 -495.94338 -668.99045 0 23819 -668.99057 -668.99057 203.37921 255.2788 295.13081 59.728015 -668.99057 0 Loop time of 0.0217869 on 1 procs for 3 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 = -668.990450288 -668.99057228 -668.99057228 Force two-norm initial, final = 0.58187 0.470423 Force max component initial, final = 0.541543 0.322209 Final line search alpha, max atom move = 2.9598e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017506 | 0.017506 | 0.017506 | 0.0 | 80.35 Neigh | 0.0019784 | 0.0019784 | 0.0019784 | 0.0 | 9.08 Comm | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001603 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23819 -669.01648 -669.01648 -14.723071 -32.18601 389.90225 -401.88545 -669.01648 0 23827 -669.01901 -669.01901 -41.679832 -61.98598 -47.798302 -15.255215 -669.01901 0 Loop time of 0.0272748 on 1 procs for 8 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 = -669.016475262 -669.019011401 -669.019011401 Force two-norm initial, final = 0.663389 0.143072 Force max component initial, final = 0.438782 0.0676739 Final line search alpha, max atom move = 4.81412e-07 3.2579e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021425 | 0.021425 | 0.021425 | 0.0 | 78.55 Neigh | 0.0028739 | 0.0028739 | 0.0028739 | 0.0 | 10.54 Comm | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.11 Other | | 0.002085 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23827 -669.01969 -669.01969 -144.72234 -299.39017 102.19258 -236.96943 -669.01969 0 23839 -669.0211 -669.0211 297.0102 513.01195 280.25149 97.767154 -669.0211 0 Loop time of 0.039402 on 1 procs for 12 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 = -669.019688686 -669.021101597 -669.021101597 Force two-norm initial, final = 0.449666 0.657275 Force max component initial, final = 0.326866 0.560176 Final line search alpha, max atom move = 2.52356e-08 1.41364e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026135 | 0.026135 | 0.026135 | 0.0 | 66.33 Neigh | 0.0087457 | 0.0087457 | 0.0087457 | 0.0 | 22.20 Comm | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.11 Other | | 0.003019 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23839 -668.99757 -668.99757 311.80724 353.57271 454.18894 127.66007 -668.99757 0 23840 -668.99757 -668.99757 311.80724 353.57271 454.18894 127.66007 -668.99757 0 Loop time of 0.019412 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 = -668.997573942 -668.997573942 -668.997573942 Force two-norm initial, final = 0.650835 0.650835 Force max component initial, final = 0.495789 0.495789 Final line search alpha, max atom move = 1.92355e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01698 | 0.01698 | 0.01698 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.13 Other | | 0.00187 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23840 -668.95386 -668.95386 432.47109 281.4787 619.27681 396.65775 -668.95386 0 23841 -668.95386 -668.95386 432.47109 281.4787 619.27681 396.65775 -668.95386 0 Loop time of 0.0178039 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 = -668.953856342 -668.953856342 -668.953856342 Force two-norm initial, final = 0.872381 0.872381 Force max component initial, final = 0.675998 0.675998 Final line search alpha, max atom move = 1.41077e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015814 | 0.015814 | 0.015814 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001502 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23841 -668.89554 -668.89554 642.10587 304.17773 751.84154 870.29833 -668.89554 0 23843 -668.89555 -668.89555 325.88938 13.624106 427.50108 536.54296 -668.89555 0 Loop time of 0.0269229 on 1 procs for 2 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.895544113 -668.895545482 -668.895545482 Force two-norm initial, final = 1.33131 0.804606 Force max component initial, final = 0.950011 0.585723 Final line search alpha, max atom move = 1.6282e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021194 | 0.021194 | 0.021194 | 0.0 | 78.72 Neigh | 0.002414 | 0.002414 | 0.002414 | 0.0 | 8.97 Comm | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.002418 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23843 -668.82982 -668.82982 596.83254 112.0143 524.42917 1154.0541 -668.82982 0 23853 -668.83863 -668.83863 211.61489 286.88895 319.65561 28.300097 -668.83863 0 Loop time of 0.034812 on 1 procs for 10 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.829820792 -668.838627334 -668.838627334 Force two-norm initial, final = 1.46853 0.491262 Force max component initial, final = 1.2599 0.349067 Final line search alpha, max atom move = 2.50263e-08 8.73584e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026415 | 0.026415 | 0.026415 | 0.0 | 75.88 Neigh | 0.0044672 | 0.0044672 | 0.0044672 | 0.0 | 12.83 Comm | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.11 Other | | 0.002738 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23853 -668.89512 -668.89512 -79.590667 187.83757 172.89867 -599.50824 -668.89512 0 23855 -668.89537 -668.89537 279.66681 325.12942 320.51534 193.35567 -668.89537 0 Loop time of 0.0252421 on 1 procs for 2 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.895115063 -668.895365662 -668.895365662 Force two-norm initial, final = 0.740266 0.578253 Force max component initial, final = 0.654633 0.35494 Final line search alpha, max atom move = 2.05395e-08 7.2903e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021245 | 0.021245 | 0.021245 | 0.0 | 84.16 Neigh | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 3.72 Comm | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002301 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23855 -668.8424 -668.8424 581.81615 489.0632 412.82694 843.55831 -668.8424 0 23856 -668.8424 -668.8424 581.81615 489.0632 412.82694 843.55831 -668.8424 0 Loop time of 0.0199621 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 = -668.842400574 -668.842400574 -668.842400574 Force two-norm initial, final = 1.16508 1.16508 Force max component initial, final = 0.921 0.921 Final line search alpha, max atom move = 5.17739e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016624 | 0.016624 | 0.016624 | 0.0 | 83.28 Neigh | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 5.47 Comm | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001656 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23856 -668.79369 -668.79369 856.50879 562.53772 508.48498 1498.5037 -668.79369 0 23866 -668.79764 -668.79764 -138.20967 -148.72526 -151.33115 -114.57259 -668.79764 0 Loop time of 0.029788 on 1 procs for 10 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 = -668.79369132 -668.797642127 -668.797642127 Force two-norm initial, final = 1.84783 0.292662 Force max component initial, final = 1.63607 0.165319 Final line search alpha, max atom move = 1.49936e-07 2.47873e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020669 | 0.020669 | 0.020669 | 0.0 | 69.39 Neigh | 0.0060844 | 0.0060844 | 0.0060844 | 0.0 | 20.43 Comm | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.001941 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23866 -668.76041 -668.76041 89.362151 -149.16451 -62.873836 480.1248 -668.76041 0 23867 -668.76041 -668.76041 89.362151 -149.16451 -62.873836 480.1248 -668.76041 0 Loop time of 0.0158329 on 1 procs for 1 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.760407134 -668.760407134 -668.760407134 Force two-norm initial, final = 0.569125 0.569125 Force max component initial, final = 0.52443 0.52443 Final line search alpha, max atom move = 3.63699e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013351 | 0.013351 | 0.013351 | 0.0 | 84.33 Neigh | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 5.39 Comm | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001157 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23867 -668.73229 -668.73229 283.62916 -187.64544 16.014015 1022.5189 -668.73229 0 23870 -668.73246 -668.73246 209.07203 113.11971 165.28267 348.8137 -668.73246 0 Loop time of 0.0186279 on 1 procs for 3 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.732291837 -668.732456797 -668.732456797 Force two-norm initial, final = 1.15273 0.481294 Force max component initial, final = 1.11688 0.380859 Final line search alpha, max atom move = 3.18481e-08 1.21296e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015282 | 0.015282 | 0.015282 | 0.0 | 82.04 Neigh | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 7.47 Comm | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001392 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23870 -668.7152 -668.7152 376.73973 91.524757 220.83758 817.85684 -668.7152 0 23871 -668.7152 -668.7152 376.73973 91.524757 220.83758 817.85684 -668.7152 0 Loop time of 0.0159869 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.715202178 -668.715202178 -668.715202178 Force two-norm initial, final = 0.965721 0.965721 Force max component initial, final = 0.893358 0.893358 Final line search alpha, max atom move = 1.06752e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013613 | 0.013613 | 0.013613 | 0.0 | 85.15 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 4.28 Comm | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001213 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23871 -668.70952 -668.70952 518.79807 115.14828 241.82204 1199.4239 -668.70952 0 23872 -668.70952 -668.70952 518.79807 115.14828 241.82204 1199.4239 -668.70952 0 Loop time of 0.0177429 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 = -668.709524047 -668.709524047 -668.709524047 Force two-norm initial, final = 1.37552 1.37552 Force max component initial, final = 1.31015 1.31015 Final line search alpha, max atom move = 3.63956e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015163 | 0.015163 | 0.015163 | 0.0 | 85.46 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 3.89 Comm | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001371 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23872 -668.71576 -668.71576 629.37372 187.84668 226.5383 1473.7362 -668.71576 0 23888 -668.72635 -668.72635 173.81068 123.60735 136.64817 261.17653 -668.72635 0 Loop time of 0.0425181 on 1 procs for 16 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 = -668.715755367 -668.726348538 -668.726348538 Force two-norm initial, final = 1.67249 0.36749 Force max component initial, final = 1.60978 0.285191 Final line search alpha, max atom move = 6.68798e-08 1.90735e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028594 | 0.028594 | 0.028594 | 0.0 | 67.25 Neigh | 0.0094681 | 0.0094681 | 0.0094681 | 0.0 | 22.27 Comm | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.07 Other | | 0.00287 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23888 -668.7447 -668.7447 232.38023 216.62816 98.219446 382.2931 -668.7447 0 23889 -668.7447 -668.7447 232.38023 216.62816 98.219446 382.2931 -668.7447 0 Loop time of 0.0174291 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 = -668.744699554 -668.744699554 -668.744699554 Force two-norm initial, final = 0.504021 0.504021 Force max component initial, final = 0.417694 0.417694 Final line search alpha, max atom move = 4.56637e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014613 | 0.014613 | 0.014613 | 0.0 | 83.84 Neigh | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 5.24 Comm | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001345 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23889 -668.77267 -668.77267 236.24792 286.17838 50.645524 371.91987 -668.77267 0 23890 -668.77267 -668.77267 236.24792 286.17838 50.645524 371.91987 -668.77267 0 Loop time of 0.0294759 on 1 procs for 1 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.772667559 -668.772667559 -668.772667559 Force two-norm initial, final = 0.528539 0.528539 Force max component initial, final = 0.40636 0.40636 Final line search alpha, max atom move = 2.34687e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0262 | 0.0262 | 0.0262 | 0.0 | 88.89 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 2.57 Comm | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 2.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.001847 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23890 -668.8086 -668.8086 168.01451 270.8841 8.3874373 224.77198 -668.8086 0 23891 -668.8086 -668.8086 168.01451 270.8841 8.3874373 224.77198 -668.8086 0 Loop time of 0.037272 on 1 procs for 1 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.808597571 -668.808597571 -668.808597571 Force two-norm initial, final = 0.418541 0.418541 Force max component initial, final = 0.295969 0.295969 Final line search alpha, max atom move = 6.44443e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034286 | 0.034286 | 0.034286 | 0.0 | 91.99 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 1.94 Comm | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.06 Other | | 0.001665 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23891 -668.85008 -668.85008 15.560119 132.77452 -29.340678 -56.753483 -668.85008 0 23900 -668.85276 -668.85276 -90.867665 -170.23021 41.214108 -143.58689 -668.85276 0 23910 -668.85325 -668.85325 114.78058 114.42646 125.51754 104.39775 -668.85325 0 Loop time of 0.0839751 on 1 procs for 19 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.850076112 -668.853253973 -668.853253973 Force two-norm initial, final = 0.309808 0.227168 Force max component initial, final = 0.14507 0.137139 Final line search alpha, max atom move = 1.66561e-07 2.28421e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061659 | 0.061659 | 0.061659 | 0.0 | 73.42 Neigh | 0.0095234 | 0.0095234 | 0.0095234 | 0.0 | 11.34 Comm | 0.001637 | 0.001637 | 0.001637 | 0.0 | 1.95 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Other | | 0.0111 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23910 -668.89917 -668.89917 -92.818539 -90.230422 75.691862 -263.91706 -668.89917 0 23922 -668.90023 -668.90023 70.546154 54.907063 -11.429502 168.1609 -668.90023 0 Loop time of 0.0343151 on 1 procs for 12 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.899168212 -668.900234587 -668.900234587 Force two-norm initial, final = 0.36103 0.201016 Force max component initial, final = 0.288335 0.183741 Final line search alpha, max atom move = 2.29686e-07 4.22028e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026073 | 0.026073 | 0.026073 | 0.0 | 75.98 Neigh | 0.0043118 | 0.0043118 | 0.0043118 | 0.0 | 12.57 Comm | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002804 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23922 -668.94496 -668.94496 -133.36791 -107.26788 -85.482085 -207.35376 -668.94496 0 23929 -668.94634 -668.94634 68.659862 35.972501 -149.12768 319.13476 -668.94634 0 Loop time of 0.025147 on 1 procs for 7 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 = -668.944962665 -668.946341362 -668.946341362 Force two-norm initial, final = 0.322917 0.392097 Force max component initial, final = 0.22652 0.348681 Final line search alpha, max atom move = 5.47018e-08 1.90735e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018834 | 0.018834 | 0.018834 | 0.0 | 74.89 Neigh | 0.0036407 | 0.0036407 | 0.0036407 | 0.0 | 14.48 Comm | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.06 Other | | 0.001812 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23929 -668.98409 -668.98409 -82.182208 2.3622542 -255.25139 6.3425101 -668.98409 0 23931 -668.9841 -668.9841 128.02077 182.2765 28.408947 173.37685 -668.9841 0 Loop time of 0.0189011 on 1 procs for 2 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.984090351 -668.984103797 -668.984103797 Force two-norm initial, final = 0.301055 0.298917 Force max component initial, final = 0.278817 0.19909 Final line search alpha, max atom move = 8.46722e-08 1.68574e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016053 | 0.016053 | 0.016053 | 0.0 | 84.93 Neigh | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 3.62 Comm | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001599 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23931 -669.00663 -669.00663 52.794862 274.25514 -92.801786 -23.068769 -669.00663 0 23934 -669.00674 -669.00674 183.14968 222.73456 154.95219 171.76227 -669.00674 0 Loop time of 0.0199239 on 1 procs for 3 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.006631573 -669.006737034 -669.006737034 Force two-norm initial, final = 0.359184 0.388828 Force max component initial, final = 0.299553 0.243239 Final line search alpha, max atom move = 4.32537e-08 1.0521e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017646 | 0.017646 | 0.017646 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001708 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23934 -669.0092 -669.0092 196.88543 424.61596 44.529267 121.51106 -669.0092 0 23935 -669.0092 -669.0092 196.88543 424.61596 44.529267 121.51106 -669.0092 0 Loop time of 0.0149369 on 1 procs for 1 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.009196501 -669.009196501 -669.009196501 Force two-norm initial, final = 0.5141 0.5141 Force max component initial, final = 0.463761 0.463761 Final line search alpha, max atom move = 4.11279e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013328 | 0.013328 | 0.013328 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.11 Other | | 0.001209 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23935 -668.98853 -668.98853 300.34339 700.81084 -29.246906 229.46624 -668.98853 0 23937 -668.98853 -668.98853 300.27511 700.72737 -29.303591 229.40154 -668.98853 0 Loop time of 0.037123 on 1 procs for 2 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.988528993 -668.98852901 -668.98852901 Force two-norm initial, final = 0.815106 0.815001 Force max component initial, final = 0.765418 0.765327 Final line search alpha, max atom move = 1.2461e-08 9.53674e-09 Iterations, force evaluations = 2 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032823 | 0.032823 | 0.032823 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.003257 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23937 -668.94436 -668.94436 472.9355 989.56915 -59.668971 488.90633 -668.94436 0 23940 -668.94456 -668.94456 139.6916 173.29212 111.94667 133.836 -668.94456 0 Loop time of 0.0194781 on 1 procs for 3 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.94436429 -668.944562388 -668.944562388 Force two-norm initial, final = 1.2109 0.284005 Force max component initial, final = 1.0808 0.189214 Final line search alpha, max atom move = 7.92724e-08 1.49995e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017315 | 0.017315 | 0.017315 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001628 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23940 -668.87878 -668.87878 339.25618 393.93125 112.16972 511.66758 -668.87878 0 23941 -668.87878 -668.87878 339.25618 393.93125 112.16972 511.66758 -668.87878 0 Loop time of 0.0172591 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 = -668.878784796 -668.878784796 -668.878784796 Force two-norm initial, final = 0.75137 0.75137 Force max component initial, final = 0.558904 0.558904 Final line search alpha, max atom move = 1.70633e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014764 | 0.014764 | 0.014764 | 0.0 | 85.54 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 4.16 Comm | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001291 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23941 -668.79354 -668.79354 525.6357 475.58554 123.1913 978.13026 -668.79354 0 23954 -668.80037 -668.80037 66.51327 134.05802 23.309751 42.17204 -668.80037 0 Loop time of 0.028827 on 1 procs for 13 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 = -668.793544138 -668.800367139 -668.800367139 Force two-norm initial, final = 1.27171 0.165906 Force max component initial, final = 1.06843 0.146471 Final line search alpha, max atom move = 4.21859e-07 6.17901e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021448 | 0.021448 | 0.021448 | 0.0 | 74.40 Neigh | 0.0042913 | 0.0042913 | 0.0042913 | 0.0 | 14.89 Comm | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002064 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23954 -668.70485 -668.70485 204.73628 45.932978 31.092025 537.18383 -668.70485 0 23964 -668.70737 -668.70737 120.98941 46.095893 49.570962 267.30137 -668.70737 0 Loop time of 0.0298831 on 1 procs for 10 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 = -668.704849239 -668.707368161 -668.707368161 Force two-norm initial, final = 0.64524 0.322518 Force max component initial, final = 0.586913 0.29203 Final line search alpha, max atom move = 6.53134e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021306 | 0.021306 | 0.021306 | 0.0 | 71.30 Neigh | 0.0055103 | 0.0055103 | 0.0055103 | 0.0 | 18.44 Comm | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.001986 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23964 -668.60259 -668.60259 214.64628 -182.13807 47.912414 778.16451 -668.60259 0 23965 -668.60259 -668.60259 214.64628 -182.13807 47.912414 778.16451 -668.60259 0 Loop time of 0.0173459 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 = -668.602586027 -668.602586027 -668.602586027 Force two-norm initial, final = 0.901223 0.901223 Force max component initial, final = 0.850268 0.850268 Final line search alpha, max atom move = 1.12162e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014422 | 0.014422 | 0.014422 | 0.0 | 83.15 Neigh | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 6.23 Comm | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001324 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23965 -668.48705 -668.48705 324.59561 -438.09173 49.979939 1361.8986 -668.48705 0 23974 -668.49613 -668.49613 323.33872 301.77526 362.54657 305.69434 -668.49613 0 Loop time of 0.0254781 on 1 procs for 9 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 = -668.48704815 -668.496125822 -668.496125822 Force two-norm initial, final = 1.6307 0.6511 Force max component initial, final = 1.48809 0.396227 Final line search alpha, max atom move = 1.90525e-08 7.54913e-09 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018701 | 0.018701 | 0.018701 | 0.0 | 73.40 Neigh | 0.0041642 | 0.0041642 | 0.0041642 | 0.0 | 16.34 Comm | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.001722 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23974 -668.38738 -668.38738 510.63096 201.88836 384.16986 945.83467 -668.38738 0 24000 -668.39744 -668.39744 -212.79449 -202.13427 -172.40233 -263.84686 -668.39744 0 24026 -668.39847 -668.39847 26.743525 30.764266 24.408432 25.057878 -668.39847 0 Loop time of 0.0956349 on 1 procs for 52 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 = -668.387378497 -668.398471132 -668.398471132 Force two-norm initial, final = 1.16618 0.0608787 Force max component initial, final = 1.03361 0.0336356 Final line search alpha, max atom move = 2.26825e-06 7.62939e-08 Iterations, force evaluations = 52 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059878 | 0.059878 | 0.059878 | 0.0 | 62.61 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 27.05 Comm | 0.0037298 | 0.0037298 | 0.0037298 | 0.0 | 3.90 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.08 Other | | 0.006063 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24026 -668.30316 -668.30316 334.8136 162.43193 80.276892 761.73198 -668.30316 0 24027 -668.30316 -668.30316 334.8136 162.43193 80.276892 761.73198 -668.30316 0 Loop time of 0.0516028 on 1 procs for 1 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.303155198 -668.303155198 -668.303155198 Force two-norm initial, final = 0.898506 0.898506 Force max component initial, final = 0.832702 0.832702 Final line search alpha, max atom move = 1.14528e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048159 | 0.048159 | 0.048159 | 0.0 | 93.33 Neigh | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 2.20 Comm | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.03 Other | | 0.001694 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24027 -668.21892 -668.21892 704.95644 415.44996 166.29084 1533.1285 -668.21892 0 24075 -668.23762 -668.23762 175.45273 192.74869 189.49805 144.11144 -668.23762 0 Loop time of 0.163835 on 1 procs for 48 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.218917764 -668.237623791 -668.237623791 Force two-norm initial, final = 1.82944 0.348663 Force max component initial, final = 1.67597 0.21084 Final line search alpha, max atom move = 5.509e-08 1.16152e-08 Iterations, force evaluations = 48 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11375 | 0.11375 | 0.11375 | 0.0 | 69.43 Neigh | 0.041552 | 0.041552 | 0.041552 | 0.0 | 25.36 Comm | 0.0031183 | 0.0031183 | 0.0031183 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.04 Other | | 0.005347 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24075 -668.18551 -668.18551 518.89287 450.04877 287.68674 818.94309 -668.18551 0 24085 -668.18702 -668.18702 105.42036 92.320036 -2.1300942 226.07114 -668.18702 0 Loop time of 0.065177 on 1 procs for 10 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.185514015 -668.187015432 -668.187015432 Force two-norm initial, final = 1.08638 0.28189 Force max component initial, final = 0.895747 0.247281 Final line search alpha, max atom move = 1.54266e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054339 | 0.054339 | 0.054339 | 0.0 | 83.37 Neigh | 0.0075374 | 0.0075374 | 0.0075374 | 0.0 | 11.56 Comm | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Other | | 0.002113 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24085 -668.15115 -668.15115 372.10155 279.31755 81.165663 755.82144 -668.15115 0 24095 -668.1527 -668.1527 156.31558 140.63135 107.99617 220.31922 -668.1527 0 Loop time of 0.061708 on 1 procs for 10 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.151145022 -668.152696949 -668.152696949 Force two-norm initial, final = 0.897789 0.333818 Force max component initial, final = 0.826884 0.241004 Final line search alpha, max atom move = 7.91417e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052825 | 0.052825 | 0.052825 | 0.0 | 85.60 Neigh | 0.0056326 | 0.0056326 | 0.0056326 | 0.0 | 9.13 Comm | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.03 Other | | 0.002017 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24095 -668.13229 -668.13229 325.94277 254.23172 157.98337 565.61324 -668.13229 0 24096 -668.13229 -668.13229 325.94277 254.23172 157.98337 565.61324 -668.13229 0 Loop time of 0.0316081 on 1 procs for 1 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.132286541 -668.132286541 -668.132286541 Force two-norm initial, final = 0.707896 0.707896 Force max component initial, final = 0.618904 0.618904 Final line search alpha, max atom move = 1.54091e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028913 | 0.028913 | 0.028913 | 0.0 | 91.47 Neigh | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 2.92 Comm | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.06 Other | | 0.001273 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24096 -668.12469 -668.12469 402.64404 312.03665 171.52234 724.37312 -668.12469 0 24097 -668.12469 -668.12469 402.64404 312.03665 171.52234 724.37312 -668.12469 0 Loop time of 0.0306849 on 1 procs for 1 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.124687862 -668.124687862 -668.124687862 Force two-norm initial, final = 0.891515 0.891515 Force max component initial, final = 0.792622 0.792622 Final line search alpha, max atom move = 1.20319e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027693 | 0.027693 | 0.027693 | 0.0 | 90.25 Neigh | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 2.84 Comm | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.001563 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24097 -668.13021 -668.13021 386.87236 323.87321 146.10179 690.64208 -668.13021 0 24098 -668.13021 -668.13021 386.87236 323.87321 146.10179 690.64208 -668.13021 0 Loop time of 0.045866 on 1 procs for 1 steps with 116 atoms 34.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.130209998 -668.130209998 -668.130209998 Force two-norm initial, final = 0.857556 0.857556 Force max component initial, final = 0.755713 0.755713 Final line search alpha, max atom move = 1.26195e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031035 | 0.031035 | 0.031035 | 0.0 | 67.66 Neigh | 0.012934 | 0.012934 | 0.012934 | 0.0 | 28.20 Comm | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Other | | 0.001379 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24098 -668.14847 -668.14847 273.29511 280.72879 83.139955 456.01658 -668.14847 0 24099 -668.14847 -668.14847 273.29511 280.72879 83.139955 456.01658 -668.14847 0 Loop time of 0.0497689 on 1 procs for 1 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.148468664 -668.148468664 -668.148468664 Force two-norm initial, final = 0.603002 0.603002 Force max component initial, final = 0.498982 0.498982 Final line search alpha, max atom move = 1.91124e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046009 | 0.046009 | 0.046009 | 0.0 | 92.44 Neigh | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 2.23 Comm | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.00194 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24099 -668.17845 -668.17845 58.455623 161.88493 -13.59782 27.079755 -668.17845 0 24100 -668.17845 -668.17845 58.455623 161.88493 -13.59782 27.079755 -668.17845 0 Loop time of 0.0293772 on 1 procs for 1 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.17845465 -668.17845465 -668.17845465 Force two-norm initial, final = 0.265089 0.265089 Force max component initial, final = 0.177137 0.177137 Final line search alpha, max atom move = 1.07676e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027464 | 0.027464 | 0.027464 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Other | | 0.001433 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24100 -668.21946 -668.21946 -248.16665 -40.928652 -131.0928 -572.47851 -668.21946 0 24134 -668.22594 -668.22594 161.18861 167.75315 106.05169 209.76097 -668.22594 0 Loop time of 0.145609 on 1 procs for 34 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.219463029 -668.225938354 -668.225938354 Force two-norm initial, final = 0.739268 0.324231 Force max component initial, final = 0.626416 0.229538 Final line search alpha, max atom move = 8.30953e-08 1.90735e-08 Iterations, force evaluations = 34 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061203 | 0.061203 | 0.061203 | 0.0 | 42.03 Neigh | 0.060815 | 0.060815 | 0.060815 | 0.0 | 41.77 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 12.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.04 Other | | 0.00477 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24134 -668.28575 -668.28575 -218.42384 -93.891171 -15.222105 -546.15825 -668.28575 0 24142 -668.28757 -668.28757 -131.81047 -44.16678 -23.685658 -327.57898 -668.28757 0 Loop time of 0.0631299 on 1 procs for 8 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.285747446 -668.287568601 -668.287568601 Force two-norm initial, final = 0.637256 0.373799 Force max component initial, final = 0.597433 0.358345 Final line search alpha, max atom move = 9.34964e-08 3.35039e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037823 | 0.037823 | 0.037823 | 0.0 | 59.91 Neigh | 0.021894 | 0.021894 | 0.021894 | 0.0 | 34.68 Comm | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.04 Other | | 0.002226 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24142 -668.36148 -668.36148 -511.84941 -268.01993 -123.23901 -1144.2893 -668.36148 0 24153 -668.36709 -668.36709 162.67099 249.46026 199.27482 39.27788 -668.36709 0 Loop time of 0.0752852 on 1 procs for 11 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.361483265 -668.367090985 -668.367090985 Force two-norm initial, final = 1.33107 0.378812 Force max component initial, final = 1.25161 0.27276 Final line search alpha, max atom move = 6.94882e-08 1.89536e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022076 | 0.022076 | 0.022076 | 0.0 | 29.32 Neigh | 0.033453 | 0.033453 | 0.033453 | 0.0 | 44.43 Comm | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.05 Other | | 0.01841 | | | 24.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 20 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24153 -668.45517 -668.45517 -147.35809 193.44852 135.73281 -771.2556 -668.45517 0 24162 -668.46265 -668.46265 -9.762568 -12.207304 -87.764916 70.684516 -668.46265 0 Loop time of 0.053988 on 1 procs for 9 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.455170721 -668.462645988 -668.462645988 Force two-norm initial, final = 0.93904 0.222511 Force max component initial, final = 0.843287 0.0959273 Final line search alpha, max atom move = 1.98833e-07 1.90735e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047069 | 0.047069 | 0.047069 | 0.0 | 87.18 Neigh | 0.004292 | 0.004292 | 0.004292 | 0.0 | 7.95 Comm | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Other | | 0.00172 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24162 -668.55987 -668.55987 -234.28107 127.6023 -119.47608 -710.96942 -668.55987 0 24179 -668.56711 -668.56711 174.89681 177.92157 168.88329 177.88559 -668.56711 0 Loop time of 0.106373 on 1 procs for 17 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.559869532 -668.567111495 -668.567111495 Force two-norm initial, final = 0.839322 0.371728 Force max component initial, final = 0.777212 0.194495 Final line search alpha, max atom move = 4.90333e-08 9.53674e-09 Iterations, force evaluations = 17 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076826 | 0.076826 | 0.076826 | 0.0 | 72.22 Neigh | 0.0082812 | 0.0082812 | 0.0082812 | 0.0 | 7.79 Comm | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.05 Other | | 0.01943 | | | 18.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24179 -668.66497 -668.66497 -26.6198 369.90321 152.2659 -602.02851 -668.66497 0 24181 -668.66533 -668.66533 103.15012 114.97298 88.745654 105.73174 -668.66533 0 Loop time of 0.0244801 on 1 procs for 2 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.664971226 -668.665332374 -668.665332374 Force two-norm initial, final = 0.81551 0.282974 Force max component initial, final = 0.657928 0.12561 Final line search alpha, max atom move = 1.2327e-07 1.54839e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021945 | 0.021945 | 0.021945 | 0.0 | 89.64 Neigh | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 2.70 Comm | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001371 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24181 -668.75037 -668.75037 -127.17291 193.50904 70.198015 -645.22579 -668.75037 0 24200 -668.76639 -668.76639 220.31749 208.368 346.00407 106.58039 -668.76639 0 24201 -668.76639 -668.76639 220.31749 208.368 346.00407 106.58039 -668.76639 0 Loop time of 0.0903521 on 1 procs for 20 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.750367768 -668.766393033 -668.766393033 Force two-norm initial, final = 0.838941 0.488093 Force max component initial, final = 0.705098 0.378025 Final line search alpha, max atom move = 3.53852e-08 1.33765e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059631 | 0.059631 | 0.059631 | 0.0 | 66.00 Neigh | 0.025666 | 0.025666 | 0.025666 | 0.0 | 28.41 Comm | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 1.87 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.07 Other | | 0.00329 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24201 -668.84758 -668.84758 -89.363039 110.21035 326.26198 -704.56144 -668.84758 0 24230 -668.8588 -668.8588 44.597429 27.124791 -39.072045 145.73954 -668.8588 0 Loop time of 0.137644 on 1 procs for 29 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.847582867 -668.858795695 -668.858795695 Force two-norm initial, final = 0.893282 0.201293 Force max component initial, final = 0.769709 0.15929 Final line search alpha, max atom move = 2.71199e-07 4.31992e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11628 | 0.11628 | 0.11628 | 0.0 | 84.48 Neigh | 0.014045 | 0.014045 | 0.014045 | 0.0 | 10.20 Comm | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.04 Other | | 0.004874 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24230 -668.92974 -668.92974 -317.89735 -236.18945 -51.068493 -666.43413 -668.92974 0 24258 -668.93941 -668.93941 501.1559 575.00094 608.45155 320.0152 -668.93941 0 Loop time of 0.117102 on 1 procs for 28 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.929741192 -668.939413039 -668.939413039 Force two-norm initial, final = 0.8174 0.982553 Force max component initial, final = 0.727925 0.664325 Final line search alpha, max atom move = 8.85999e-09 5.88591e-09 Iterations, force evaluations = 28 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097383 | 0.097383 | 0.097383 | 0.0 | 83.16 Neigh | 0.013323 | 0.013323 | 0.013323 | 0.0 | 11.38 Comm | 0.0021563 | 0.0021563 | 0.0021563 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.05 Other | | 0.004176 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24258 -668.99741 -668.99741 146.49864 225.8731 634.6376 -421.01479 -668.99741 0 24279 -669.00159 -669.00159 -7.3869418 80.162938 -68.769877 -33.553887 -669.00159 0 Loop time of 0.120779 on 1 procs for 21 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.997412219 -669.001585162 -669.001585162 Force two-norm initial, final = 0.886859 0.180669 Force max component initial, final = 0.692903 0.087519 Final line search alpha, max atom move = 2.17935e-07 1.90735e-08 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10371 | 0.10371 | 0.10371 | 0.0 | 85.87 Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 8.90 Comm | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.04 Other | | 0.004298 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24279 -669.03822 -669.03822 -281.96597 -274.31115 17.765044 -589.35181 -669.03822 0 24300 -669.04192 -669.04192 544.60581 350.77309 670.59626 612.44808 -669.04192 0 24301 -669.04192 -669.04192 544.60581 350.77309 670.59626 612.44808 -669.04192 0 Loop time of 0.0897019 on 1 procs for 22 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.038217969 -669.041924391 -669.041924391 Force two-norm initial, final = 0.727046 1.07773 Force max component initial, final = 0.643452 0.73188 Final line search alpha, max atom move = 8.2169e-09 6.01378e-09 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078723 | 0.078723 | 0.078723 | 0.0 | 87.76 Neigh | 0.0054412 | 0.0054412 | 0.0054412 | 0.0 | 6.07 Comm | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 1.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.06 Other | | 0.003931 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24301 -669.05348 -669.05348 391.43063 46.362154 815.01201 312.91771 -669.05348 0 24302 -669.05348 -669.05348 391.43063 46.362154 815.01201 312.91771 -669.05348 0 Loop time of 0.0362859 on 1 procs for 1 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.053475902 -669.053475902 -669.053475902 Force two-norm initial, final = 0.967071 0.967071 Force max component initial, final = 0.889493 0.889493 Final line search alpha, max atom move = 1.07216e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033681 | 0.033681 | 0.033681 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.05 Other | | 0.002006 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24302 -669.03774 -669.03774 370.51963 -165.87701 981.78794 295.64798 -669.03774 0 24303 -669.03774 -669.03774 370.51963 -165.87701 981.78794 295.64798 -669.03774 0 Loop time of 0.0326009 on 1 procs for 1 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.037743024 -669.037743024 -669.037743024 Force two-norm initial, final = 1.14556 1.14556 Force max component initial, final = 1.07151 1.07151 Final line search alpha, max atom move = 8.90029e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030758 | 0.030758 | 0.030758 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.001376 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24303 -668.99937 -668.99937 480.34819 -254.85874 1147.4523 548.45107 -668.99937 0 24313 -669.00214 -669.00214 -2.8149188 -26.852075 57.03174 -38.624422 -669.00214 0 Loop time of 0.0808449 on 1 procs for 10 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.999373283 -669.002136161 -669.002136161 Force two-norm initial, final = 1.43377 0.14023 Force max component initial, final = 1.25231 0.0622234 Final line search alpha, max atom move = 6.13065e-07 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074271 | 0.074271 | 0.074271 | 0.0 | 91.87 Neigh | 0.0027771 | 0.0027771 | 0.0027771 | 0.0 | 3.44 Comm | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.04 Other | | 0.002771 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24313 -668.95025 -668.95025 216.07498 26.648928 196.63001 424.94601 -668.95025 0 24314 -668.95025 -668.95025 216.07498 26.648928 196.63001 424.94601 -668.95025 0 Loop time of 0.032479 on 1 procs for 1 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.950253887 -668.950253887 -668.950253887 Force two-norm initial, final = 0.533292 0.533292 Force max component initial, final = 0.463874 0.463874 Final line search alpha, max atom move = 4.11178e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029788 | 0.029788 | 0.029788 | 0.0 | 91.71 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 2.51 Comm | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.12 Other | | 0.001362 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24314 -668.89034 -668.89034 510.67601 163.3551 320.40013 1048.2728 -668.89034 0 24315 -668.89034 -668.89034 510.67601 163.3551 320.40013 1048.2728 -668.89034 0 Loop time of 0.03233 on 1 procs for 1 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.890339047 -668.890339047 -668.890339047 Force two-norm initial, final = 1.2475 1.2475 Force max component initial, final = 1.1443 1.1443 Final line search alpha, max atom move = 4.16705e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029442 | 0.029442 | 0.029442 | 0.0 | 91.07 Neigh | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 2.27 Comm | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.001559 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24315 -668.94988 -668.94988 204.54862 69.692207 136.45976 407.4939 -668.94988 0 24316 -668.94988 -668.94988 204.54862 69.692207 136.45976 407.4939 -668.94988 0 Loop time of 0.038512 on 1 procs for 1 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.94987868 -668.94987868 -668.94987868 Force two-norm initial, final = 0.497825 0.497825 Force max component initial, final = 0.444824 0.444824 Final line search alpha, max atom move = 4.28788e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035103 | 0.035103 | 0.035103 | 0.0 | 91.15 Neigh | 0.00126 | 0.00126 | 0.00126 | 0.0 | 3.27 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Other | | 0.001549 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24316 -668.89495 -668.89495 549.92329 240.25268 301.44892 1108.0683 -668.89495 0 24317 -668.89495 -668.89495 549.92329 240.25268 301.44892 1108.0683 -668.89495 0 Loop time of 0.0502229 on 1 procs for 1 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.894951864 -668.894951864 -668.894951864 Force two-norm initial, final = 1.31513 1.31513 Force max component initial, final = 1.20958 1.20958 Final line search alpha, max atom move = 3.94218e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031341 | 0.031341 | 0.031341 | 0.0 | 62.40 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 1.42 Comm | 0.016655 | 0.016655 | 0.016655 | 0.0 | 33.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Other | | 0.00149 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24317 -668.84362 -668.84362 869.42555 317.05277 472.8446 1818.3793 -668.84362 0 24337 -668.85461 -668.85461 115.80578 84.434722 89.668344 173.31427 -668.85461 0 Loop time of 0.086256 on 1 procs for 20 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.843624641 -668.854610491 -668.854610491 Force two-norm initial, final = 2.12832 0.261042 Force max component initial, final = 1.98496 0.18912 Final line search alpha, max atom move = 1.11435e-07 2.10745e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057944 | 0.057944 | 0.057944 | 0.0 | 67.18 Neigh | 0.010435 | 0.010435 | 0.010435 | 0.0 | 12.10 Comm | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.05 Other | | 0.01619 | | | 18.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 26 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24337 -668.81603 -668.81603 384.5712 90.908034 238.53945 824.26612 -668.81603 0 24345 -668.8181 -668.8181 -142.8281 -116.94522 -153.19401 -158.34508 -668.8181 0 Loop time of 0.0427461 on 1 procs for 8 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.816029734 -668.818096761 -668.818096761 Force two-norm initial, final = 0.968244 0.29726 Force max component initial, final = 0.900099 0.172885 Final line search alpha, max atom move = 1.55085e-07 2.68118e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020038 | 0.020038 | 0.020038 | 0.0 | 46.88 Neigh | 0.0052023 | 0.0052023 | 0.0052023 | 0.0 | 12.17 Comm | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 2.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Other | | 0.01654 | | | 38.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24345 -668.78985 -668.78985 83.269813 -144.21109 -33.187122 427.20765 -668.78985 0 24346 -668.78985 -668.78985 83.269813 -144.21109 -33.187122 427.20765 -668.78985 0 Loop time of 0.0415649 on 1 procs for 1 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.789846727 -668.789846727 -668.789846727 Force two-norm initial, final = 0.532647 0.532647 Force max component initial, final = 0.466614 0.466614 Final line search alpha, max atom move = 4.08764e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038913 | 0.038913 | 0.038913 | 0.0 | 93.62 Neigh | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 1.64 Comm | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.04 Other | | 0.001457 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24346 -668.77195 -668.77195 274.16548 -158.30869 44.299362 936.50577 -668.77195 0 24347 -668.77195 -668.77195 274.16548 -158.30869 44.299362 936.50577 -668.77195 0 Loop time of 0.036994 on 1 procs for 1 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.77194836 -668.77194836 -668.77194836 Force two-norm initial, final = 1.07331 1.07331 Force max component initial, final = 1.02289 1.02289 Final line search alpha, max atom move = 9.32332e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033857 | 0.033857 | 0.033857 | 0.0 | 91.52 Neigh | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 3.06 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Other | | 0.001423 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24347 -668.76561 -668.76561 428.10067 -131.80226 68.442666 1347.6616 -668.76561 0 24357 -668.77352 -668.77352 152.07404 105.17061 112.66976 238.38176 -668.77352 0 Loop time of 0.070118 on 1 procs for 10 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.765611226 -668.773521874 -668.773521874 Force two-norm initial, final = 1.51515 0.383157 Force max component initial, final = 1.47197 0.26026 Final line search alpha, max atom move = 7.32863e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050303 | 0.050303 | 0.050303 | 0.0 | 71.74 Neigh | 0.015926 | 0.015926 | 0.015926 | 0.0 | 22.71 Comm | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.05 Other | | 0.002627 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24357 -668.78054 -668.78054 252.19027 172.60936 85.452824 498.50863 -668.78054 0 24358 -668.78054 -668.78054 252.19027 172.60936 85.452824 498.50863 -668.78054 0 Loop time of 0.033216 on 1 procs for 1 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.780538971 -668.780538971 -668.780538971 Force two-norm initial, final = 0.628852 0.628852 Force max component initial, final = 0.544617 0.544617 Final line search alpha, max atom move = 1.75109e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030832 | 0.030832 | 0.030832 | 0.0 | 92.82 Neigh | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 2.07 Comm | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.04 Other | | 0.001207 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24358 -668.79765 -668.79765 299.48887 252.25242 14.619486 631.59471 -668.79765 0 24359 -668.79765 -668.79765 299.48887 252.25242 14.619486 631.59471 -668.79765 0 Loop time of 0.0378981 on 1 procs for 1 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.797647581 -668.797647581 -668.797647581 Force two-norm initial, final = 0.787361 0.787361 Force max component initial, final = 0.690012 0.690012 Final line search alpha, max atom move = 1.38211e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035223 | 0.035223 | 0.035223 | 0.0 | 92.94 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 1.90 Comm | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.05 Other | | 0.001394 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24359 -668.82356 -668.82356 280.37649 297.50876 -81.533335 625.15405 -668.82356 0 24369 -668.82727 -668.82727 154.25379 223.00266 17.844728 221.91398 -668.82727 0 Loop time of 0.0536768 on 1 procs for 10 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.823556501 -668.827266004 -668.827266004 Force two-norm initial, final = 0.82118 0.373865 Force max component initial, final = 0.682976 0.243646 Final line search alpha, max atom move = 7.82836e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046048 | 0.046048 | 0.046048 | 0.0 | 85.79 Neigh | 0.0046935 | 0.0046935 | 0.0046935 | 0.0 | 8.74 Comm | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.05 Other | | 0.001888 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24369 -668.86199 -668.86199 54.067498 181.14184 -89.530207 70.59086 -668.86199 0 24374 -668.86202 -668.86202 35.243833 -31.469683 111.49565 25.705531 -668.86202 0 Loop time of 0.0353441 on 1 procs for 5 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.861991921 -668.862018186 -668.862018186 Force two-norm initial, final = 0.257993 0.168666 Force max component initial, final = 0.197898 0.12183 Final line search alpha, max atom move = 2.2236e-07 2.70901e-08 Iterations, force evaluations = 5 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017964 | 0.017964 | 0.017964 | 0.0 | 50.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.05 Other | | 0.01676 | | | 47.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24374 -668.90155 -668.90155 -146.78633 -199.72316 12.012979 -252.64881 -668.90155 0 24382 -668.90283 -668.90283 -130.60419 -144.0431 -76.156466 -171.613 -668.90283 0 Loop time of 0.026967 on 1 procs for 8 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.901550479 -668.902831925 -668.902831925 Force two-norm initial, final = 0.386072 0.268726 Force max component initial, final = 0.276021 0.187492 Final line search alpha, max atom move = 2.88e-07 5.39979e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023289 | 0.023289 | 0.023289 | 0.0 | 86.36 Neigh | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 5.35 Comm | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.07 Other | | 0.001566 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24382 -668.9449 -668.9449 -359.13217 -383.2374 -170.65889 -523.50023 -668.9449 0 24390 -668.94599 -668.94599 88.629507 21.684505 107.66484 136.53917 -668.94599 0 Loop time of 0.0229859 on 1 procs for 8 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 = -668.944895942 -668.945986652 -668.945986652 Force two-norm initial, final = 0.748706 0.200334 Force max component initial, final = 0.571913 0.149168 Final line search alpha, max atom move = 2.28319e-07 3.4058e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017751 | 0.017751 | 0.017751 | 0.0 | 77.22 Neigh | 0.0027716 | 0.0027716 | 0.0027716 | 0.0 | 12.06 Comm | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.001686 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24390 -668.98595 -668.98595 -118.28352 -160.11042 9.8883627 -204.62852 -668.98595 0 24397 -668.9868 -668.9868 526.46418 728.95171 315.12355 535.31729 -668.9868 0 Loop time of 0.0256181 on 1 procs for 7 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.985951174 -668.986799485 -668.986799485 Force two-norm initial, final = 0.312888 1.04761 Force max component initial, final = 0.223511 0.796238 Final line search alpha, max atom move = 8.03376e-09 6.39679e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020563 | 0.020563 | 0.020563 | 0.0 | 80.27 Neigh | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 8.45 Comm | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.13 Other | | 0.002066 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24397 -669.01749 -669.01749 401.81804 707.15436 212.33738 285.96238 -669.01749 0 24398 -669.01749 -669.01749 401.81804 707.15436 212.33738 285.96238 -669.01749 0 Loop time of 0.0183771 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 = -669.017486811 -669.017486811 -669.017486811 Force two-norm initial, final = 0.873611 0.873611 Force max component initial, final = 0.772219 0.772219 Final line search alpha, max atom move = 1.23498e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016249 | 0.016249 | 0.016249 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.17 Other | | 0.001603 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24398 -669.03141 -669.03141 383.84961 858.01082 113.25415 180.28385 -669.03141 0 24399 -669.03141 -669.03141 383.84961 858.01082 113.25415 180.28385 -669.03141 0 Loop time of 0.0174379 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 = -669.031414508 -669.031414508 -669.031414508 Force two-norm initial, final = 0.977506 0.977506 Force max component initial, final = 0.936955 0.936955 Final line search alpha, max atom move = 1.01784e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015491 | 0.015491 | 0.015491 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.12 Other | | 0.001465 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24399 -669.0236 -669.0236 474.14159 1146.4546 36.360212 239.60991 -669.0236 0 24400 -669.02361 -669.02361 -402.69219 61.664159 -720.57865 -549.16206 -669.02361 0 24427 -669.02482 -669.02482 -16.982603 1.0988065 -8.6920405 -43.354575 -669.02482 0 Loop time of 0.0540862 on 1 procs for 28 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 = -669.023601203 -669.024823195 -669.024823195 Force two-norm initial, final = 1.28544 0.0554195 Force max component initial, final = 1.25194 0.0473545 Final line search alpha, max atom move = 3.11671e-06 1.4759e-07 Iterations, force evaluations = 28 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038753 | 0.038753 | 0.038753 | 0.0 | 71.65 Neigh | 0.009614 | 0.009614 | 0.009614 | 0.0 | 17.78 Comm | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 3.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.09 Other | | 0.003806 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24427 -668.99179 -668.99179 159.81667 358.57608 -54.2757 175.14963 -668.99179 0 24429 -668.9918 -668.9918 110.52768 299.31449 -93.188354 125.45691 -668.9918 0 Loop time of 0.0168169 on 1 procs for 2 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.991793921 -668.991800334 -668.991800334 Force two-norm initial, final = 0.455392 0.387174 Force max component initial, final = 0.391626 0.326904 Final line search alpha, max atom move = 5.83459e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015017 | 0.015017 | 0.015017 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.00134 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24429 -668.93413 -668.93413 338.34711 632.73968 -103.7957 486.09736 -668.93413 0 24439 -668.93706 -668.93706 46.646701 55.587567 -9.59959 93.952127 -668.93706 0 Loop time of 0.028646 on 1 procs for 10 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.934129935 -668.937058639 -668.937058639 Force two-norm initial, final = 0.921942 0.142253 Force max component initial, final = 0.691071 0.102617 Final line search alpha, max atom move = 3.71741e-07 3.8147e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023407 | 0.023407 | 0.023407 | 0.0 | 81.71 Neigh | 0.0021596 | 0.0021596 | 0.0021596 | 0.0 | 7.54 Comm | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.12 Other | | 0.002194 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24439 -668.86129 -668.86129 280.69705 287.0767 3.7322228 551.28225 -668.86129 0 24441 -668.8613 -668.8613 150.70802 157.31861 -105.02636 399.8318 -668.8613 0 Loop time of 0.0189409 on 1 procs for 2 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.86128975 -668.861299597 -668.861299597 Force two-norm initial, final = 0.712548 0.529393 Force max component initial, final = 0.602187 0.436759 Final line search alpha, max atom move = 4.36705e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0151 | 0.0151 | 0.0151 | 0.0 | 79.72 Neigh | 0.001812 | 0.001812 | 0.001812 | 0.0 | 9.57 Comm | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001443 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24441 -668.76616 -668.76616 354.42912 222.03599 -89.154296 930.40568 -668.76616 0 24458 -668.77577 -668.77577 120.53969 128.44956 128.35676 104.81274 -668.77577 0 Loop time of 0.035058 on 1 procs for 17 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 = -668.766162218 -668.775773121 -668.775773121 Force two-norm initial, final = 1.14039 0.249311 Force max component initial, final = 1.01637 0.140351 Final line search alpha, max atom move = 1.07145e-07 1.50379e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023872 | 0.023872 | 0.023872 | 0.0 | 68.09 Neigh | 0.0077338 | 0.0077338 | 0.0077338 | 0.0 | 22.06 Comm | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002174 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24458 -668.67192 -668.67192 264.76633 7.8530246 137.89333 648.55264 -668.67192 0 24497 -668.67886 -668.67886 56.70104 65.348882 10.175201 94.579038 -668.67886 0 Loop time of 0.073307 on 1 procs for 39 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 = -668.67191862 -668.678857761 -668.678857761 Force two-norm initial, final = 0.790238 0.135169 Force max component initial, final = 0.7086 0.103325 Final line search alpha, max atom move = 5.71977e-07 5.90994e-08 Iterations, force evaluations = 39 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045635 | 0.045635 | 0.045635 | 0.0 | 62.25 Neigh | 0.019995 | 0.019995 | 0.019995 | 0.0 | 27.28 Comm | 0.0027566 | 0.0027566 | 0.0027566 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.09 Other | | 0.004855 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 48 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24497 -668.56931 -668.56931 164.0823 -184.36887 22.789075 653.8267 -668.56931 0 24500 -668.56938 -668.56938 187.84569 111.73203 170.17238 281.63267 -668.56938 0 Loop time of 0.0249319 on 1 procs for 3 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.56930555 -668.569384104 -668.569384104 Force two-norm initial, final = 0.777239 0.441968 Force max component initial, final = 0.714493 0.307683 Final line search alpha, max atom move = 3.88165e-08 1.19432e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020557 | 0.020557 | 0.020557 | 0.0 | 82.45 Neigh | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 6.18 Comm | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.00206 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24500 -668.45038 -668.45038 316.85564 -152.56135 195.11379 908.01449 -668.45038 0 24523 -668.46169 -668.46169 23.620361 58.94214 -20.486003 32.404947 -668.46169 0 Loop time of 0.0476279 on 1 procs for 23 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.450382151 -668.461690676 -668.461690676 Force two-norm initial, final = 1.14047 0.143899 Force max component initial, final = 0.992262 0.0644472 Final line search alpha, max atom move = 3.59902e-07 2.31947e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033638 | 0.033638 | 0.033638 | 0.0 | 70.63 Neigh | 0.0088372 | 0.0088372 | 0.0088372 | 0.0 | 18.55 Comm | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003441 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24523 -668.35159 -668.35159 244.79673 -29.101511 33.677965 729.81373 -668.35159 0 24570 -668.35994 -668.35994 -32.892616 -6.3810431 -20.292602 -72.004201 -668.35994 0 Loop time of 0.090766 on 1 procs for 47 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 = -668.351590817 -668.359936923 -668.359936923 Force two-norm initial, final = 0.873015 0.102041 Force max component initial, final = 0.797738 0.0786903 Final line search alpha, max atom move = 9.3032e-07 7.32072e-08 Iterations, force evaluations = 47 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050699 | 0.050699 | 0.050699 | 0.0 | 55.86 Neigh | 0.031049 | 0.031049 | 0.031049 | 0.0 | 34.21 Comm | 0.0037472 | 0.0037472 | 0.0037472 | 0.0 | 4.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.06 Other | | 0.005217 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 72 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24570 -668.26655 -668.26655 309.64889 148.35136 71.647949 708.94738 -668.26655 0 24571 -668.26655 -668.26655 309.64889 148.35136 71.647949 708.94738 -668.26655 0 Loop time of 0.0228341 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 = -668.266552858 -668.266552858 -668.266552858 Force two-norm initial, final = 0.849955 0.849955 Force max component initial, final = 0.775127 0.775127 Final line search alpha, max atom move = 1.23035e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019372 | 0.019372 | 0.019372 | 0.0 | 84.84 Neigh | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 3.20 Comm | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.002069 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24571 -668.18578 -668.18578 712.20399 428.40512 191.03842 1517.1684 -668.18578 0 24600 -668.20216 -668.20216 -145.0788 -26.579638 -212.95745 -195.6993 -668.20216 0 24601 -668.20216 -668.20216 -145.0788 -26.579638 -212.95745 -195.6993 -668.20216 0 Loop time of 0.0674231 on 1 procs for 30 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 = -668.185775089 -668.202159448 -668.202159448 Force two-norm initial, final = 1.82924 0.337213 Force max component initial, final = 1.6588 0.233001 Final line search alpha, max atom move = 1.27309e-07 2.96632e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042291 | 0.042291 | 0.042291 | 0.0 | 62.73 Neigh | 0.017975 | 0.017975 | 0.017975 | 0.0 | 26.66 Comm | 0.0025346 | 0.0025346 | 0.0025346 | 0.0 | 3.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.07 Other | | 0.004554 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 35 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24601 -668.15024 -668.15024 226.13136 257.4359 -92.107741 513.0659 -668.15024 0 24602 -668.15024 -668.15024 226.13136 257.4359 -92.107741 513.0659 -668.15024 0 Loop time of 0.0182989 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 = -668.15024433 -668.15024433 -668.15024433 Force two-norm initial, final = 0.700311 0.700311 Force max component initial, final = 0.561281 0.561281 Final line search alpha, max atom move = 1.6991e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015204 | 0.015204 | 0.015204 | 0.0 | 83.09 Neigh | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 5.98 Comm | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001447 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24602 -668.11264 -668.11264 524.87319 478.43686 9.4291247 1086.7536 -668.11264 0 24637 -668.12997 -668.12997 -40.087153 -147.73695 -4.5407733 32.016268 -668.12997 0 Loop time of 0.0668888 on 1 procs for 35 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.112642484 -668.129974389 -668.129974389 Force two-norm initial, final = 1.37905 0.192536 Force max component initial, final = 1.18888 0.161681 Final line search alpha, max atom move = 2.3594e-07 3.8147e-08 Iterations, force evaluations = 35 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044001 | 0.044001 | 0.044001 | 0.0 | 65.78 Neigh | 0.015752 | 0.015752 | 0.015752 | 0.0 | 23.55 Comm | 0.0024402 | 0.0024402 | 0.0024402 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.00464 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 35 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24637 -668.11386 -668.11386 140.84701 -9.2028007 50.686388 381.05744 -668.11386 0 24638 -668.11386 -668.11386 140.84701 -9.2028007 50.686388 381.05744 -668.11386 0 Loop time of 0.0181062 on 1 procs for 1 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.113855626 -668.113855626 -668.113855626 Force two-norm initial, final = 0.443815 0.443815 Force max component initial, final = 0.417093 0.417093 Final line search alpha, max atom move = 4.57296e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015042 | 0.015042 | 0.015042 | 0.0 | 83.08 Neigh | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 5.79 Comm | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001477 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24638 -668.10836 -668.10836 215.61654 57.320496 64.145638 525.38349 -668.10836 0 24657 -668.11065 -668.11065 -82.62637 -39.055675 -120.66772 -88.155715 -668.11065 0 Loop time of 0.0391531 on 1 procs for 19 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.108355564 -668.110652061 -668.110652061 Force two-norm initial, final = 0.60727 0.183064 Force max component initial, final = 0.575067 0.132103 Final line search alpha, max atom move = 4.31651e-07 5.70223e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030035 | 0.030035 | 0.030035 | 0.0 | 76.71 Neigh | 0.0046854 | 0.0046854 | 0.0046854 | 0.0 | 11.97 Comm | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.003103 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24657 -668.11544 -668.11544 -118.50082 -42.87061 -150.41398 -162.21785 -668.11544 0 24700 -668.11884 -668.11884 187.25398 369.51403 177.31401 14.933917 -668.11884 0 24704 -668.11884 -668.11884 187.25398 369.51402 177.31401 14.933915 -668.11884 0 Loop time of 0.0837679 on 1 procs for 47 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 = -668.115444715 -668.118843229 -668.118843229 Force two-norm initial, final = 0.25757 0.452902 Force max component initial, final = 0.177587 0.404535 Final line search alpha, max atom move = 4.71492e-08 1.90735e-08 Iterations, force evaluations = 47 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061698 | 0.061698 | 0.061698 | 0.0 | 73.65 Neigh | 0.012783 | 0.012783 | 0.012783 | 0.0 | 15.26 Comm | 0.0028453 | 0.0028453 | 0.0028453 | 0.0 | 3.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.09 Other | | 0.00635 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24704 -668.13272 -668.13272 42.771726 290.7352 107.4699 -269.88993 -668.13272 0 24716 -668.13303 -668.13303 47.191615 -28.693163 -30.162151 200.43016 -668.13303 0 Loop time of 0.0427229 on 1 procs for 12 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.132718871 -668.133034644 -668.133034644 Force two-norm initial, final = 0.464919 0.243275 Force max component initial, final = 0.318256 0.219468 Final line search alpha, max atom move = 1.19818e-07 2.62964e-08 Iterations, force evaluations = 12 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029801 | 0.029801 | 0.029801 | 0.0 | 69.75 Neigh | 0.0080655 | 0.0080655 | 0.0080655 | 0.0 | 18.88 Comm | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.003291 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24716 -668.15622 -668.15622 -199.17775 -186.23063 -136.61143 -274.69119 -668.15622 0 24724 -668.15846 -668.15846 149.85057 176.51012 63.882125 209.15948 -668.15846 0 Loop time of 0.0268831 on 1 procs for 8 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 = -668.15621763 -668.158456218 -668.158456218 Force two-norm initial, final = 0.452523 0.323538 Force max component initial, final = 0.300687 0.228943 Final line search alpha, max atom move = 5.96091e-08 1.36471e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020101 | 0.020101 | 0.020101 | 0.0 | 74.77 Neigh | 0.0039771 | 0.0039771 | 0.0039771 | 0.0 | 14.79 Comm | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001872 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24724 -668.1949 -668.1949 -191.4156 -60.156442 -71.730515 -442.35984 -668.1949 0 24732 -668.19777 -668.19777 270.45058 400.64199 429.65942 -18.949673 -668.19777 0 Loop time of 0.026283 on 1 procs for 8 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.194896656 -668.197765906 -668.197765906 Force two-norm initial, final = 0.537467 0.651383 Force max component initial, final = 0.484119 0.470147 Final line search alpha, max atom move = 2.02846e-08 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019284 | 0.019284 | 0.019284 | 0.0 | 73.37 Neigh | 0.0043502 | 0.0043502 | 0.0043502 | 0.0 | 16.55 Comm | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001711 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24732 -668.24996 -668.24996 -134.66204 115.34542 282.92326 -802.25479 -668.24996 0 24743 -668.25533 -668.25533 110.58801 69.765225 60.710699 201.2881 -668.25533 0 Loop time of 0.0327399 on 1 procs for 11 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.249959183 -668.255332325 -668.255332325 Force two-norm initial, final = 0.977511 0.288757 Force max component initial, final = 0.877762 0.220315 Final line search alpha, max atom move = 7.4677e-08 1.64524e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024609 | 0.024609 | 0.024609 | 0.0 | 75.17 Neigh | 0.0045075 | 0.0045075 | 0.0045075 | 0.0 | 13.77 Comm | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002506 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24743 -668.32656 -668.32656 -296.74058 -165.63212 -71.038401 -653.55123 -668.32656 0 24754 -668.33441 -668.33441 199.50485 230.29926 211.55721 156.65808 -668.33441 0 Loop time of 0.0311439 on 1 procs for 11 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 = -668.326559539 -668.334405691 -668.334405691 Force two-norm initial, final = 0.798237 0.430974 Force max component initial, final = 0.714891 0.251824 Final line search alpha, max atom move = 4.57601e-08 1.15235e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021603 | 0.021603 | 0.021603 | 0.0 | 69.36 Neigh | 0.0064259 | 0.0064259 | 0.0064259 | 0.0 | 20.63 Comm | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.001993 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24754 -668.42454 -668.42454 -133.23676 186.20076 114.16586 -700.0769 -668.42454 0 24769 -668.43373 -668.43373 66.147097 74.944668 33.146234 90.35039 -668.43373 0 Loop time of 0.0328169 on 1 procs for 15 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 = -668.424538605 -668.43372895 -668.43372895 Force two-norm initial, final = 0.839617 0.216525 Force max component initial, final = 0.765499 0.098828 Final line search alpha, max atom move = 1.68658e-07 1.66681e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023924 | 0.023924 | 0.023924 | 0.0 | 72.90 Neigh | 0.0055306 | 0.0055306 | 0.0055306 | 0.0 | 16.85 Comm | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002176 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24769 -668.53043 -668.53043 -174.9798 219.15054 -30.995194 -713.09475 -668.53043 0 24785 -668.54027 -668.54027 39.781575 -6.4523681 20.80381 104.99328 -668.54027 0 Loop time of 0.0373549 on 1 procs for 16 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 = -668.530425332 -668.540268312 -668.540268312 Force two-norm initial, final = 0.899575 0.224333 Force max component initial, final = 0.779573 0.114817 Final line search alpha, max atom move = 1.58147e-07 1.81581e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025689 | 0.025689 | 0.025689 | 0.0 | 68.77 Neigh | 0.0077515 | 0.0077515 | 0.0077515 | 0.0 | 20.75 Comm | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.002477 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24785 -668.63835 -668.63835 -171.81267 193.92317 -17.619148 -691.74202 -668.63835 0 24800 -668.64719 -668.64719 172.16813 176.93221 148.88155 190.69063 -668.64719 0 24806 -668.64896 -668.64896 267.27209 391.44378 153.98429 256.38819 -668.64896 0 Loop time of 0.0359471 on 1 procs for 21 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.638346117 -668.648963405 -668.648963405 Force two-norm initial, final = 0.86525 0.556934 Force max component initial, final = 0.75606 0.427649 Final line search alpha, max atom move = 2.02371e-08 8.65437e-09 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026759 | 0.026759 | 0.026759 | 0.0 | 74.44 Neigh | 0.0054464 | 0.0054464 | 0.0054464 | 0.0 | 15.15 Comm | 0.0012 | 0.0012 | 0.0012 | 0.0 | 3.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.002489 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24806 -668.74376 -668.74376 8.7098465 481.9453 123.91577 -579.73153 -668.74376 0 24833 -668.75304 -668.75304 -106.69931 -129.7655 -88.989578 -101.34284 -668.75304 0 Loop time of 0.04302 on 1 procs for 27 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 = -668.743757012 -668.753042119 -668.753042119 Force two-norm initial, final = 0.875592 0.226089 Force max component initial, final = 0.633445 0.141719 Final line search alpha, max atom move = 3.76086e-07 5.32986e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032393 | 0.032393 | 0.032393 | 0.0 | 75.30 Neigh | 0.0060725 | 0.0060725 | 0.0060725 | 0.0 | 14.12 Comm | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003119 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24833 -668.8399 -668.8399 -436.66041 -225.06937 -115.00729 -969.90458 -668.8399 0 24858 -668.85036 -668.85036 52.007514 102.02567 81.231895 -27.235017 -668.85036 0 Loop time of 0.058744 on 1 procs for 25 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 = -668.839895902 -668.8503577 -668.8503577 Force two-norm initial, final = 1.12998 0.218069 Force max component initial, final = 1.05968 0.111419 Final line search alpha, max atom move = 1.79185e-07 1.99646e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036749 | 0.036749 | 0.036749 | 0.0 | 62.56 Neigh | 0.015769 | 0.015769 | 0.015769 | 0.0 | 26.84 Comm | 0.0023239 | 0.0023239 | 0.0023239 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.07 Other | | 0.003858 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 38 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24858 -668.93048 -668.93048 -348.10143 -177.13265 62.003506 -929.17516 -668.93048 0 24868 -668.93371 -668.93371 145.31821 157.09111 173.34822 105.5153 -668.93371 0 Loop time of 0.0305209 on 1 procs for 10 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 = -668.930478704 -668.933707727 -668.933707727 Force two-norm initial, final = 1.07533 0.306738 Force max component initial, final = 1.01484 0.189255 Final line search alpha, max atom move = 6.90356e-08 1.30653e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022072 | 0.022072 | 0.022072 | 0.0 | 72.32 Neigh | 0.0051723 | 0.0051723 | 0.0051723 | 0.0 | 16.95 Comm | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002198 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24868 -668.99592 -668.99592 -253.61283 -243.92015 175.92129 -692.83962 -668.99592 0 24885 -669.0026 -669.0026 217.68815 355.58272 158.3812 139.10053 -669.0026 0 Loop time of 0.043278 on 1 procs for 17 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 = -668.995924811 -669.002597121 -669.002597121 Force two-norm initial, final = 0.875945 0.498848 Force max component initial, final = 0.756553 0.38822 Final line search alpha, max atom move = 3.23965e-08 1.2577e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031625 | 0.031625 | 0.031625 | 0.0 | 73.07 Neigh | 0.0068865 | 0.0068865 | 0.0068865 | 0.0 | 15.91 Comm | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003262 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24885 -669.04774 -669.04774 -118.52466 -69.156172 217.51924 -503.93706 -669.04774 0 24888 -669.0479 -669.0479 179.34605 181.01123 262.62131 94.405601 -669.0479 0 Loop time of 0.0355489 on 1 procs for 3 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.047742762 -669.047900091 -669.047900091 Force two-norm initial, final = 0.63189 0.408323 Force max component initial, final = 0.550133 0.286624 Final line search alpha, max atom move = 6.65453e-08 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032518 | 0.032518 | 0.032518 | 0.0 | 91.47 Neigh | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 2.45 Comm | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.06 Other | | 0.001593 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24888 -669.06582 -669.06582 -41.004128 -194.0156 363.52705 -292.52384 -669.06582 0 24890 -669.066 -669.066 213.28704 203.86512 191.64026 244.35574 -669.066 0 Loop time of 0.0358729 on 1 procs for 2 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.065816162 -669.066001067 -669.066001067 Force two-norm initial, final = 0.594977 0.463082 Force max component initial, final = 0.396808 0.266761 Final line search alpha, max atom move = 4.24925e-08 1.13353e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033498 | 0.033498 | 0.033498 | 0.0 | 93.38 Neigh | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 1.89 Comm | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.03 Other | | 0.00122 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24890 -669.05822 -669.05822 141.14322 -42.346736 322.73725 143.03913 -669.05822 0 24891 -669.05822 -669.05822 141.14322 -42.346736 322.73725 143.03913 -669.05822 0 Loop time of 0.0196111 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 = -669.058222956 -669.058222956 -669.058222956 Force two-norm initial, final = 0.45182 0.45182 Force max component initial, final = 0.352251 0.352251 Final line search alpha, max atom move = 5.41474e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017199 | 0.017199 | 0.017199 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.00184 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24891 -669.02904 -669.02904 228.37767 -109.76625 465.47443 329.42483 -669.02904 0 24892 -669.02904 -669.02904 228.37767 -109.76625 465.47443 329.42483 -669.02904 0 Loop time of 0.017709 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 = -669.029035956 -669.029035956 -669.029035956 Force two-norm initial, final = 0.669631 0.669631 Force max component initial, final = 0.508041 0.508041 Final line search alpha, max atom move = 1.87716e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015717 | 0.015717 | 0.015717 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001491 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24892 -668.98478 -668.98478 460.24897 -2.2171997 612.57083 770.39329 -668.98478 0 24900 -668.98787 -668.98787 165.77242 129.71715 211.753 155.8471 -668.98787 0 24950 -669.0045 -669.0045 69.110978 107.52052 77.058738 22.75368 -669.0045 0 Loop time of 0.0942819 on 1 procs for 58 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 = -668.984777608 -669.004496542 -669.004496542 Force two-norm initial, final = 1.1016 0.169465 Force max component initial, final = 0.840844 0.11739 Final line search alpha, max atom move = 2.78878e-07 3.27374e-08 Iterations, force evaluations = 58 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066308 | 0.066308 | 0.066308 | 0.0 | 70.33 Neigh | 0.017379 | 0.017379 | 0.017379 | 0.0 | 18.43 Comm | 0.0033667 | 0.0033667 | 0.0033667 | 0.0 | 3.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.09 Other | | 0.007126 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24950 -668.94834 -668.94834 396.09858 283.81116 242.8847 661.59988 -668.94834 0 24952 -668.94835 -668.94835 232.52687 127.92599 90.356812 479.2978 -668.94835 0 Loop time of 0.0185401 on 1 procs for 2 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 = -668.948342988 -668.948345854 -668.948345854 Force two-norm initial, final = 0.853774 0.586658 Force max component initial, final = 0.722132 0.523164 Final line search alpha, max atom move = 1.8229e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015203 | 0.015203 | 0.015203 | 0.0 | 82.00 Neigh | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 7.65 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001348 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24952 -669.00418 -669.00418 -69.563494 46.33139 -130.51872 -124.50315 -669.00418 0 24966 -669.00489 -669.00489 32.536742 46.938117 -181.93702 232.60913 -669.00489 0 Loop time of 0.0333688 on 1 procs for 14 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 = -669.00417636 -669.004890248 -669.004890248 Force two-norm initial, final = 0.22038 0.334099 Force max component initial, final = 0.142469 0.253943 Final line search alpha, max atom move = 6.14533e-08 1.56056e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024876 | 0.024876 | 0.024876 | 0.0 | 74.55 Neigh | 0.0049787 | 0.0049787 | 0.0049787 | 0.0 | 14.92 Comm | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002383 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24966 -668.95153 -668.95153 418.85333 248.31089 44.862936 963.38618 -668.95153 0 24970 -668.95172 -668.95172 186.82823 204.06517 184.00435 172.41519 -668.95172 0 Loop time of 0.0223889 on 1 procs for 4 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 = -668.95153023 -668.951724756 -668.951724756 Force two-norm initial, final = 1.10567 0.407043 Force max component initial, final = 1.05155 0.22278 Final line search alpha, max atom move = 4.28079e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017257 | 0.017257 | 0.017257 | 0.0 | 77.08 Neigh | 0.0028398 | 0.0028398 | 0.0028398 | 0.0 | 12.68 Comm | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.08 Other | | 0.001553 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24970 -668.90118 -668.90118 538.75331 295.36682 409.86719 911.02592 -668.90118 0 24998 -668.90929 -668.90929 11.41092 18.819352 -14.624742 30.038151 -668.90929 0 Loop time of 0.0576479 on 1 procs for 28 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.901184818 -668.909287057 -668.909287057 Force two-norm initial, final = 1.19117 0.0661466 Force max component initial, final = 0.994489 0.0327869 Final line search alpha, max atom move = 2.37714e-06 7.79389e-08 Iterations, force evaluations = 28 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038391 | 0.038391 | 0.038391 | 0.0 | 66.59 Neigh | 0.013145 | 0.013145 | 0.013145 | 0.0 | 22.80 Comm | 0.002141 | 0.002141 | 0.002141 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.003926 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24998 -668.87124 -668.87124 308.96637 34.054081 176.89068 715.95434 -668.87124 0 24999 -668.87124 -668.87124 308.96637 34.054081 176.89068 715.95434 -668.87124 0 Loop time of 0.0161459 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 = -668.87123625 -668.87123625 -668.87123625 Force two-norm initial, final = 0.818065 0.818065 Force max component initial, final = 0.781769 0.781769 Final line search alpha, max atom move = 1.21989e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013749 | 0.013749 | 0.013749 | 0.0 | 85.15 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.43 Comm | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001203 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24999 -668.84156 -668.84156 558.685 8.3533338 326.34225 1341.3594 -668.84156 0 25000 -668.84156 -668.84156 558.685 8.3533338 326.34225 1341.3594 -668.84156 0 Loop time of 0.017138 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 = -668.841563964 -668.841563964 -668.841563964 Force two-norm initial, final = 1.52624 1.52624 Force max component initial, final = 1.46466 1.46466 Final line search alpha, max atom move = 3.25561e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014673 | 0.014673 | 0.014673 | 0.0 | 85.61 Neigh | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 3.86 Comm | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001292 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25000 -668.82243 -668.82243 765.39257 -4.6425335 417.01924 1883.801 -668.82243 0 25035 -668.83181 -668.83181 120.76844 171.79082 23.146497 167.368 -668.83181 0 Loop time of 0.057059 on 1 procs for 35 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 = -668.822425943 -668.831807624 -668.831807624 Force two-norm initial, final = 2.13025 0.269107 Force max component initial, final = 2.05697 0.187721 Final line search alpha, max atom move = 9.07733e-08 1.704e-08 Iterations, force evaluations = 35 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036063 | 0.036063 | 0.036063 | 0.0 | 63.20 Neigh | 0.015193 | 0.015193 | 0.015193 | 0.0 | 26.63 Comm | 0.0022483 | 0.0022483 | 0.0022483 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Other | | 0.003523 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 44 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25035 -668.82754 -668.82754 275.60546 205.49341 49.104743 572.21823 -668.82754 0 25036 -668.82754 -668.82754 275.60546 205.49341 49.104743 572.21823 -668.82754 0 Loop time of 0.0191851 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 = -668.827535075 -668.827535075 -668.827535075 Force two-norm initial, final = 0.671658 0.671658 Force max component initial, final = 0.625039 0.625039 Final line search alpha, max atom move = 1.52578e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016321 | 0.016321 | 0.016321 | 0.0 | 85.07 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 3.54 Comm | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001595 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25036 -668.83422 -668.83422 378.95432 273.2627 8.4680337 855.13222 -668.83422 0 25037 -668.83422 -668.83422 378.95432 273.2627 8.4680337 855.13222 -668.83422 0 Loop time of 0.0223031 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 = -668.834217045 -668.834217045 -668.834217045 Force two-norm initial, final = 0.986114 0.986114 Force max component initial, final = 0.934068 0.934068 Final line search alpha, max atom move = 1.02099e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018494 | 0.018494 | 0.018494 | 0.0 | 82.92 Neigh | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 5.20 Comm | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.001974 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25037 -668.85128 -668.85128 418.19886 348.22368 -92.103317 998.4762 -668.85128 0 25041 -668.8514 -668.8514 159.7229 173.70178 89.226734 216.24017 -668.8514 0 Loop time of 0.023237 on 1 procs for 4 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 = -668.851278584 -668.851402341 -668.851402341 Force two-norm initial, final = 1.16456 0.33664 Force max component initial, final = 1.09064 0.236134 Final line search alpha, max atom move = 8.0774e-08 1.90735e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019476 | 0.019476 | 0.019476 | 0.0 | 83.82 Neigh | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 4.76 Comm | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.14 Other | | 0.001875 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25041 -668.87734 -668.87734 118.91596 203.36962 -55.886573 209.26482 -668.87734 0 25042 -668.87734 -668.87734 118.91596 203.36962 -55.886573 209.26482 -668.87734 0 Loop time of 0.022444 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 = -668.87733865 -668.87733865 -668.87733865 Force two-norm initial, final = 0.346813 0.346813 Force max component initial, final = 0.228604 0.228604 Final line search alpha, max atom move = 8.34346e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018592 | 0.018592 | 0.018592 | 0.0 | 82.84 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 4.85 Comm | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.002048 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25042 -668.90986 -668.90986 -12.119146 127.41341 -219.97574 56.204888 -668.90986 0 25044 -668.90991 -668.90991 82.857026 61.341496 128.71337 58.516213 -668.90991 0 Loop time of 0.0181282 on 1 procs for 2 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 = -668.909856308 -668.909907636 -668.909907636 Force two-norm initial, final = 0.334592 0.242096 Force max component initial, final = 0.240305 0.140632 Final line search alpha, max atom move = 1.49835e-07 2.10715e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015981 | 0.015981 | 0.015981 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001588 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25044 -668.94614 -668.94614 -134.87953 -153.01938 -31.630823 -219.98839 -668.94614 0 25065 -668.94939 -668.94939 192.80966 111.85985 244.61531 221.9538 -668.94939 0 Loop time of 0.0363581 on 1 procs for 21 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 = -668.946135427 -668.949390928 -668.949390928 Force two-norm initial, final = 0.40269 0.385 Force max component initial, final = 0.240311 0.267175 Final line search alpha, max atom move = 5.79979e-08 1.54956e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026414 | 0.026414 | 0.026414 | 0.0 | 72.65 Neigh | 0.0061777 | 0.0061777 | 0.0061777 | 0.0 | 16.99 Comm | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.06 Other | | 0.002442 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25065 -668.98806 -668.98806 -67.093734 -172.83296 96.097577 -124.54582 -668.98806 0 25067 -668.98811 -668.98811 139.47839 83.962542 222.35393 112.11869 -668.98811 0 Loop time of 0.0166821 on 1 procs for 2 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.988056206 -668.988107275 -668.988107275 Force two-norm initial, final = 0.280735 0.309887 Force max component initial, final = 0.188772 0.242834 Final line search alpha, max atom move = 1.04848e-07 2.54605e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014727 | 0.014727 | 0.014727 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001474 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25067 -669.02186 -669.02186 -77.180351 -133.14509 102.02611 -200.42207 -669.02186 0 25080 -669.02397 -669.02397 49.683713 212.41776 -58.34272 -5.0238957 -669.02397 0 Loop time of 0.0261841 on 1 procs for 13 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 = -669.021861815 -669.0239676 -669.0239676 Force two-norm initial, final = 0.365284 0.2475 Force max component initial, final = 0.21889 0.23202 Final line search alpha, max atom move = 1.64412e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021931 | 0.021931 | 0.021931 | 0.0 | 83.76 Neigh | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 5.40 Comm | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002058 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25080 -669.04767 -669.04767 -47.673276 208.97527 -158.39685 -193.59825 -669.04767 0 25082 -669.04776 -669.04776 171.31042 229.28512 136.62226 148.02387 -669.04776 0 Loop time of 0.022692 on 1 procs for 2 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 = -669.047670208 -669.047757104 -669.047757104 Force two-norm initial, final = 0.370713 0.348935 Force max component initial, final = 0.228214 0.250344 Final line search alpha, max atom move = 8.6798e-08 2.17293e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018792 | 0.018792 | 0.018792 | 0.0 | 82.81 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 4.80 Comm | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.002103 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25082 -669.05289 -669.05289 217.10024 449.67803 67.367058 134.25562 -669.05289 0 25084 -669.0529 -669.0529 158.24169 380.05772 14.604239 80.063121 -669.0529 0 Loop time of 0.0189939 on 1 procs for 2 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.052889561 -669.052897099 -669.052897099 Force two-norm initial, final = 0.527959 0.436847 Force max component initial, final = 0.491037 0.415016 Final line search alpha, max atom move = 4.59584e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016705 | 0.016705 | 0.016705 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.00175 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25084 -669.03463 -669.03463 329.12655 758.2562 -19.864402 248.98785 -669.03463 0 25092 -669.03503 -669.03503 206.73963 355.93265 50.478958 213.80728 -669.03503 0 Loop time of 0.020921 on 1 procs for 8 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.034629645 -669.035032655 -669.035032655 Force two-norm initial, final = 0.873917 0.458309 Force max component initial, final = 0.828014 0.388605 Final line search alpha, max atom move = 4.56294e-08 1.77318e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018727 | 0.018727 | 0.018727 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.00161 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25092 -668.99137 -668.99137 454.15394 778.98916 45.863511 537.60914 -668.99137 0 25093 -668.99137 -668.99137 454.15394 778.98916 45.863511 537.60914 -668.99137 0 Loop time of 0.019846 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 = -668.991372613 -668.991372613 -668.991372613 Force two-norm initial, final = 1.04239 1.04239 Force max component initial, final = 0.850682 0.850682 Final line search alpha, max atom move = 1.12107e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017488 | 0.017488 | 0.017488 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001796 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25093 -668.92326 -668.92326 734.08004 1145.9264 65.646795 990.66688 -668.92326 0 25100 -668.92715 -668.92715 -435.71262 -148.64545 -617.86407 -540.62835 -668.92715 0 25104 -668.92744 -668.92744 68.567276 13.133842 99.039982 93.528004 -668.92744 0 Loop time of 0.0278199 on 1 procs for 11 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 = -668.923262242 -668.927440552 -668.927440552 Force two-norm initial, final = 1.68596 0.184353 Force max component initial, final = 1.25139 0.108227 Final line search alpha, max atom move = 2.98361e-07 3.22907e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020671 | 0.020671 | 0.020671 | 0.0 | 74.30 Neigh | 0.0043776 | 0.0043776 | 0.0043776 | 0.0 | 15.74 Comm | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 3.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001828 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25104 -668.84363 -668.84363 336.54724 246.74754 138.35877 624.53542 -668.84363 0 25105 -668.84363 -668.84363 336.54724 246.74754 138.35877 624.53542 -668.84363 0 Loop time of 0.0497561 on 1 procs for 1 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.843630736 -668.843630736 -668.843630736 Force two-norm initial, final = 0.778105 0.778105 Force max component initial, final = 0.682216 0.682216 Final line search alpha, max atom move = 1.39791e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046672 | 0.046672 | 0.046672 | 0.0 | 93.80 Neigh | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 1.46 Comm | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Other | | 0.00175 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25105 -668.74063 -668.74063 558.43437 289.32125 171.43261 1214.5493 -668.74063 0 25106 -668.74063 -668.74063 558.43437 289.32125 171.43261 1214.5493 -668.74063 0 Loop time of 0.0222359 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 = -668.74063318 -668.74063318 -668.74063318 Force two-norm initial, final = 1.44971 1.44971 Force max component initial, final = 1.32672 1.32672 Final line search alpha, max atom move = 3.5941e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019354 | 0.019354 | 0.019354 | 0.0 | 87.04 Neigh | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 3.84 Comm | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001471 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25106 -668.62055 -668.62055 727.3072 138.52184 197.15638 1846.2434 -668.62055 0 25138 -668.64734 -668.64734 -53.078334 -43.452604 -71.70082 -44.081577 -668.64734 0 Loop time of 0.126975 on 1 procs for 32 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.620545193 -668.647337466 -668.647337466 Force two-norm initial, final = 2.16172 0.132349 Force max component initial, final = 2.01676 0.0783636 Final line search alpha, max atom move = 7.02635e-07 5.50609e-08 Iterations, force evaluations = 32 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074494 | 0.074494 | 0.074494 | 0.0 | 58.67 Neigh | 0.030152 | 0.030152 | 0.030152 | 0.0 | 23.75 Comm | 0.0022905 | 0.0022905 | 0.0022905 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.05 Other | | 0.01997 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25138 -668.53077 -668.53077 71.463918 -314.22524 -31.617509 560.2345 -668.53077 0 25166 -668.53687 -668.53687 89.027466 120.90497 113.48893 32.6885 -668.53687 0 Loop time of 0.107518 on 1 procs for 28 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.53076511 -668.536867211 -668.536867211 Force two-norm initial, final = 0.760412 0.238773 Force max component initial, final = 0.612257 0.132182 Final line search alpha, max atom move = 1.44297e-07 1.90735e-08 Iterations, force evaluations = 28 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080627 | 0.080627 | 0.080627 | 0.0 | 74.99 Neigh | 0.0044153 | 0.0044153 | 0.0044153 | 0.0 | 4.11 Comm | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.05 Other | | 0.02081 | | | 19.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25166 -668.41752 -668.41752 239.95001 -141.17082 172.29342 688.72742 -668.41752 0 25198 -668.42552 -668.42552 124.36991 137.79611 149.16939 86.144223 -668.42552 0 Loop time of 0.116472 on 1 procs for 32 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.417520905 -668.425515632 -668.425515632 Force two-norm initial, final = 0.885905 0.252141 Force max component initial, final = 0.752744 0.163052 Final line search alpha, max atom move = 1.72605e-07 2.81436e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081515 | 0.081515 | 0.081515 | 0.0 | 69.99 Neigh | 0.028868 | 0.028868 | 0.028868 | 0.0 | 24.79 Comm | 0.0020921 | 0.0020921 | 0.0020921 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.03 Other | | 0.003961 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25198 -668.31393 -668.31393 367.0288 55.369284 235.01326 810.70386 -668.31393 0 25200 -668.31407 -668.31407 -106.12755 -9.575956 -50.428395 -258.37829 -668.31407 0 25220 -668.32015 -668.32015 113.32511 27.610903 154.26155 158.10288 -668.32015 0 Loop time of 0.075012 on 1 procs for 22 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.313934343 -668.320152734 -668.320152734 Force two-norm initial, final = 0.974609 0.262627 Force max component initial, final = 0.88619 0.172804 Final line search alpha, max atom move = 1.17905e-07 2.03745e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060364 | 0.060364 | 0.060364 | 0.0 | 80.47 Neigh | 0.010206 | 0.010206 | 0.010206 | 0.0 | 13.61 Comm | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 2.13 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.05 Other | | 0.002793 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25220 -668.22465 -668.22465 471.24889 187.85942 271.88548 954.00178 -668.22465 0 25281 -668.24046 -668.24046 83.773651 55.974529 47.774795 147.57163 -668.24046 0 Loop time of 0.106159 on 1 procs for 61 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 = -668.224648393 -668.24045694 -668.24045694 Force two-norm initial, final = 1.14263 0.20616 Force max component initial, final = 1.04305 0.161329 Final line search alpha, max atom move = 1.88231e-07 3.03671e-08 Iterations, force evaluations = 61 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063409 | 0.063409 | 0.063409 | 0.0 | 59.73 Neigh | 0.032048 | 0.032048 | 0.032048 | 0.0 | 30.19 Comm | 0.0041482 | 0.0041482 | 0.0041482 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.08 Other | | 0.006474 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 73 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25281 -668.17498 -668.17498 503.80425 362.07617 182.59427 966.74232 -668.17498 0 25292 -668.17852 -668.17852 -69.488606 -81.38108 -141.34997 14.265233 -668.17852 0 Loop time of 0.0354669 on 1 procs for 11 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 = -668.174979567 -668.178522595 -668.178522595 Force two-norm initial, final = 1.18163 0.219174 Force max component initial, final = 1.05746 0.154672 Final line search alpha, max atom move = 1.43619e-07 2.22139e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024091 | 0.024091 | 0.024091 | 0.0 | 67.92 Neigh | 0.0076842 | 0.0076842 | 0.0076842 | 0.0 | 21.67 Comm | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.10 Other | | 0.002354 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25292 -668.13426 -668.13426 307.24264 213.62207 -19.625371 727.73123 -668.13426 0 25293 -668.13426 -668.13426 307.24264 213.62207 -19.625371 727.73123 -668.13426 0 Loop time of 0.0195301 on 1 procs for 1 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.134255054 -668.134255054 -668.134255054 Force two-norm initial, final = 0.854459 0.854459 Force max component initial, final = 0.796275 0.796275 Final line search alpha, max atom move = 1.19767e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01667 | 0.01667 | 0.01667 | 0.0 | 85.36 Neigh | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 3.69 Comm | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001583 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25293 -668.10335 -668.10335 612.20508 453.965 79.347063 1303.3032 -668.10335 0 25296 -668.10355 -668.10355 308.58799 326.11465 305.70567 293.94365 -668.10355 0 Loop time of 0.0255671 on 1 procs for 3 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.10335291 -668.103552604 -668.103552604 Force two-norm initial, final = 1.55482 0.686206 Force max component initial, final = 1.42606 0.356901 Final line search alpha, max atom move = 1.35989e-08 4.85346e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020516 | 0.020516 | 0.020516 | 0.0 | 80.25 Neigh | 0.002115 | 0.002115 | 0.002115 | 0.0 | 8.27 Comm | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002086 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25296 -668.08547 -668.08547 509.81163 488.11378 366.03357 675.28753 -668.08547 0 25297 -668.08547 -668.08547 509.81163 488.11378 366.03357 675.28753 -668.08547 0 Loop time of 0.0192702 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.085465509 -668.085465509 -668.085465509 Force two-norm initial, final = 1.09954 1.09954 Force max component initial, final = 0.738987 0.738987 Final line search alpha, max atom move = 6.45258e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016369 | 0.016369 | 0.016369 | 0.0 | 84.94 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 3.59 Comm | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.13 Other | | 0.001583 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25297 -668.07949 -668.07949 588.53261 562.46654 377.27331 825.85798 -668.07949 0 25299 -668.07949 -668.07949 212.45547 185.11086 19.488246 432.76729 -668.07949 0 Loop time of 0.0195642 on 1 procs for 2 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.07948849 -668.07948905 -668.07948905 Force two-norm initial, final = 1.27388 0.723715 Force max component initial, final = 0.90376 0.473624 Final line search alpha, max atom move = 2.01357e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016059 | 0.016059 | 0.016059 | 0.0 | 82.08 Neigh | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 6.96 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.00155 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25299 -668.08549 -668.08549 161.25729 168.56826 -21.298007 336.50161 -668.08549 0 25300 -668.08549 -668.08549 161.25729 168.56826 -21.298007 336.50161 -668.08549 0 Loop time of 0.0239911 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 = -668.08548808 -668.08548808 -668.08548808 Force two-norm initial, final = 0.630447 0.630447 Force max component initial, final = 0.368294 0.368294 Final line search alpha, max atom move = 2.58944e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020552 | 0.020552 | 0.020552 | 0.0 | 85.67 Neigh | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 2.78 Comm | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.07 Other | | 0.00208 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25300 -668.10327 -668.10327 -17.363781 60.397481 -111.07692 -1.4119013 -668.10327 0 25314 -668.11245 -668.11245 179.1118 156.95241 185.60034 194.78265 -668.11245 0 Loop time of 0.0274191 on 1 procs for 14 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.103270669 -668.112451979 -668.112451979 Force two-norm initial, final = 0.401648 0.365258 Force max component initial, final = 0.127294 0.213189 Final line search alpha, max atom move = 8.94674e-08 1.90735e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022629 | 0.022629 | 0.022629 | 0.0 | 82.53 Neigh | 0.00176 | 0.00176 | 0.00176 | 0.0 | 6.42 Comm | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.13 Other | | 0.002204 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25314 -668.13671 -668.13671 -103.03668 -34.956416 64.380398 -338.53403 -668.13671 0 25321 -668.13695 -668.13695 399.18829 453.95953 497.99376 245.61156 -668.13695 0 Loop time of 0.03391 on 1 procs for 7 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 = -668.136710559 -668.136954054 -668.136954054 Force two-norm initial, final = 0.395578 0.791684 Force max component initial, final = 0.370554 0.545 Final line search alpha, max atom move = 1.07859e-08 5.87834e-09 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023851 | 0.023851 | 0.023851 | 0.0 | 70.34 Neigh | 0.0062339 | 0.0062339 | 0.0062339 | 0.0 | 18.38 Comm | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.00261 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25321 -668.17221 -668.17221 34.304845 194.69541 352.19911 -443.97999 -668.17221 0 25329 -668.17599 -668.17599 24.27023 7.5170466 7.9996133 57.29403 -668.17599 0 Loop time of 0.0326989 on 1 procs for 8 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.172208081 -668.175989156 -668.175989156 Force two-norm initial, final = 0.710228 0.111591 Force max component initial, final = 0.485883 0.0627187 Final line search alpha, max atom move = 6.08223e-07 3.8147e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022455 | 0.022455 | 0.022455 | 0.0 | 68.67 Neigh | 0.0067225 | 0.0067225 | 0.0067225 | 0.0 | 20.56 Comm | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.002319 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25329 -668.2286 -668.2286 -400.39757 -287.05144 -150.27584 -763.86544 -668.2286 0 25341 -668.23336 -668.23336 -3.6543535 -61.048049 -50.638381 100.72337 -668.23336 0 Loop time of 0.0324762 on 1 procs for 12 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.22860482 -668.233364645 -668.233364645 Force two-norm initial, final = 0.948876 0.193487 Force max component initial, final = 0.835865 0.110234 Final line search alpha, max atom move = 1.72566e-07 1.90226e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022119 | 0.022119 | 0.022119 | 0.0 | 68.11 Neigh | 0.0071864 | 0.0071864 | 0.0071864 | 0.0 | 22.13 Comm | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.00195 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25341 -668.30648 -668.30648 -428.99561 -291.33757 -203.51549 -792.13378 -668.30648 0 25362 -668.31523 -668.31523 520.59181 523.37911 476.19629 562.20003 -668.31523 0 Loop time of 0.0572701 on 1 procs for 21 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.306480688 -668.315233317 -668.315233317 Force two-norm initial, final = 0.989678 0.991934 Force max component initial, final = 0.866549 0.615019 Final line search alpha, max atom move = 8.09775e-09 4.98027e-09 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037569 | 0.037569 | 0.037569 | 0.0 | 65.60 Neigh | 0.013465 | 0.013465 | 0.013465 | 0.0 | 23.51 Comm | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.07 Other | | 0.00408 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 31 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25362 -668.40693 -668.40693 174.36473 496.32569 350.51911 -323.7506 -668.40693 0 25366 -668.40741 -668.40741 253.04706 231.0389 238.85396 289.24833 -668.40741 0 Loop time of 0.0301249 on 1 procs for 4 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.4069316 -668.407406561 -668.407406561 Force two-norm initial, final = 0.807338 0.562125 Force max component initial, final = 0.54266 0.316356 Final line search alpha, max atom move = 2.3512e-08 7.43816e-09 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024254 | 0.024254 | 0.024254 | 0.0 | 80.51 Neigh | 0.0021875 | 0.0021875 | 0.0021875 | 0.0 | 7.26 Comm | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002724 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25366 -668.50036 -668.50036 -7.3718194 365.82435 137.04416 -524.98397 -668.50036 0 25382 -668.52012 -668.52012 172.48014 176.00591 57.291571 284.14293 -668.52012 0 Loop time of 0.0391939 on 1 procs for 16 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 = -668.500362299 -668.520117608 -668.520117608 Force two-norm initial, final = 0.892002 0.419134 Force max component initial, final = 0.573971 0.31076 Final line search alpha, max atom move = 5.07449e-08 1.57695e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026858 | 0.026858 | 0.026858 | 0.0 | 68.53 Neigh | 0.0082824 | 0.0082824 | 0.0082824 | 0.0 | 21.13 Comm | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002638 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25382 -668.61961 -668.61961 -63.347278 376.94399 -19.342627 -547.6432 -668.61961 0 25400 -668.63111 -668.63111 654.4376 1876.7163 547.1369 -460.54039 -668.63111 0 25419 -668.63639 -668.63639 195.79795 324.42932 371.67067 -108.70615 -668.63639 0 Loop time of 0.0642591 on 1 procs for 37 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 = -668.619608114 -668.636385418 -668.636385418 Force two-norm initial, final = 0.829332 0.565277 Force max component initial, final = 0.598564 0.406191 Final line search alpha, max atom move = 2.21656e-08 9.00345e-09 Iterations, force evaluations = 37 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042685 | 0.042685 | 0.042685 | 0.0 | 66.43 Neigh | 0.014718 | 0.014718 | 0.014718 | 0.0 | 22.90 Comm | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 3.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.004391 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25419 -668.73559 -668.73559 -91.657798 416.2143 310.9819 -1002.1696 -668.73559 0 25430 -668.7413 -668.7413 76.420294 127.76666 6.6703189 94.823902 -668.7413 0 Loop time of 0.034306 on 1 procs for 11 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 = -668.735587137 -668.741301539 -668.741301539 Force two-norm initial, final = 1.28213 0.228018 Force max component initial, final = 1.09503 0.139541 Final line search alpha, max atom move = 1.55918e-07 2.17569e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026075 | 0.026075 | 0.026075 | 0.0 | 76.01 Neigh | 0.004457 | 0.004457 | 0.004457 | 0.0 | 12.99 Comm | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.11 Other | | 0.002583 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25430 -668.83268 -668.83268 -282.39012 27.502827 -47.669803 -827.00337 -668.83268 0 25455 -668.84397 -668.84397 65.738969 -83.134736 237.38752 42.964118 -668.84397 0 Loop time of 0.052268 on 1 procs for 25 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.832676096 -668.843970171 -668.843970171 Force two-norm initial, final = 0.950952 0.339619 Force max component initial, final = 0.903498 0.259282 Final line search alpha, max atom move = 9.94484e-08 2.57852e-08 Iterations, force evaluations = 25 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036075 | 0.036075 | 0.036075 | 0.0 | 69.02 Neigh | 0.010521 | 0.010521 | 0.010521 | 0.0 | 20.13 Comm | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.10 Other | | 0.0037 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25455 -668.93133 -668.93133 -373.25636 -379.40662 194.23852 -934.60097 -668.93133 0 25465 -668.93429 -668.93429 150.98192 109.27856 154.52614 189.14107 -668.93429 0 Loop time of 0.0251961 on 1 procs for 10 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 = -668.931327044 -668.934286913 -668.934286913 Force two-norm initial, final = 1.1539 0.32381 Force max component initial, final = 1.02073 0.206627 Final line search alpha, max atom move = 1.1075e-07 2.28839e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018229 | 0.018229 | 0.018229 | 0.0 | 72.35 Neigh | 0.0044153 | 0.0044153 | 0.0044153 | 0.0 | 17.52 Comm | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.06 Other | | 0.001693 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25465 -669.00329 -669.00329 -300.12301 -334.80477 124.10847 -689.67272 -669.00329 0 25491 -669.01405 -669.01405 36.608725 189.98877 -75.492781 -4.6698155 -669.01405 0 Loop time of 0.052254 on 1 procs for 26 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 = -669.003292512 -669.014054949 -669.014054949 Force two-norm initial, final = 0.905632 0.339638 Force max component initial, final = 0.753063 0.207418 Final line search alpha, max atom move = 9.19567e-08 1.90735e-08 Iterations, force evaluations = 26 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036559 | 0.036559 | 0.036559 | 0.0 | 69.96 Neigh | 0.010101 | 0.010101 | 0.010101 | 0.0 | 19.33 Comm | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.07 Other | | 0.003694 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25491 -669.07023 -669.07023 -363.21295 -295.64931 -48.356832 -745.63271 -669.07023 0 25500 -669.07548 -669.07548 464.28772 290.21875 415.93619 686.70822 -669.07548 0 25501 -669.07548 -669.07548 464.28772 290.21875 415.93619 686.70822 -669.07548 0 Loop time of 0.0462792 on 1 procs for 10 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.070234574 -669.075476583 -669.075476583 Force two-norm initial, final = 0.89373 0.960718 Force max component initial, final = 0.81395 0.749815 Final line search alpha, max atom move = 1.05998e-08 7.94793e-09 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024044 | 0.024044 | 0.024044 | 0.0 | 51.95 Neigh | 0.0048652 | 0.0048652 | 0.0048652 | 0.0 | 10.51 Comm | 0.001091 | 0.001091 | 0.001091 | 0.0 | 2.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.06 Other | | 0.01623 | | | 35.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25501 -669.10325 -669.10325 182.70919 -151.83548 482.68675 217.27629 -669.10325 0 25502 -669.10325 -669.10325 182.70919 -151.83548 482.68675 217.27629 -669.10325 0 Loop time of 0.0209131 on 1 procs for 1 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.103252137 -669.103252137 -669.103252137 Force two-norm initial, final = 0.677918 0.677918 Force max component initial, final = 0.526744 0.526744 Final line search alpha, max atom move = 1.81051e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019053 | 0.019053 | 0.019053 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001367 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25502 -669.10325 -669.10325 68.794473 -444.95097 587.81773 63.516657 -669.10325 0 25526 -669.11489 -669.11489 5.4172837 38.6338 37.466283 -59.848233 -669.11489 0 Loop time of 0.0872331 on 1 procs for 24 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.103252147 -669.114889896 -669.114889896 Force two-norm initial, final = 0.872572 0.139348 Force max component initial, final = 0.641471 0.0653113 Final line search alpha, max atom move = 5.35547e-07 3.49773e-08 Iterations, force evaluations = 24 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078513 | 0.078513 | 0.078513 | 0.0 | 90.00 Neigh | 0.0036149 | 0.0036149 | 0.0036149 | 0.0 | 4.14 Comm | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.05 Other | | 0.003686 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25526 -669.0893 -669.0893 84.171173 -67.160832 193.86742 125.80694 -669.0893 0 25527 -669.0893 -669.0893 84.171173 -67.160832 193.86742 125.80694 -669.0893 0 Loop time of 0.0193908 on 1 procs for 1 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.089297444 -669.089297444 -669.089297444 Force two-norm initial, final = 0.300074 0.300074 Force max component initial, final = 0.211553 0.211553 Final line search alpha, max atom move = 9.01592e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017862 | 0.017862 | 0.017862 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.07 Other | | 0.001135 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25527 -669.04421 -669.04421 339.28059 32.418017 386.36465 599.0591 -669.04421 0 25532 -669.04444 -669.04444 259.37625 311.77676 253.57082 212.78118 -669.04444 0 Loop time of 0.042531 on 1 procs for 5 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.044209262 -669.044440971 -669.044440971 Force two-norm initial, final = 0.821123 0.557844 Force max component initial, final = 0.653709 0.340313 Final line search alpha, max atom move = 2.12211e-08 7.2218e-09 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037118 | 0.037118 | 0.037118 | 0.0 | 87.27 Neigh | 0.0024095 | 0.0024095 | 0.0024095 | 0.0 | 5.67 Comm | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.002136 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25532 -668.98876 -668.98876 619.9493 513.6832 476.16977 869.99493 -668.98876 0 25547 -668.99704 -668.99704 121.12091 244.71482 167.8891 -49.241178 -668.99704 0 Loop time of 0.0851171 on 1 procs for 15 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.988760729 -668.99704206 -668.99704206 Force two-norm initial, final = 1.28921 0.350379 Force max component initial, final = 0.949392 0.267121 Final line search alpha, max atom move = 7.1404e-08 1.90735e-08 Iterations, force evaluations = 15 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073048 | 0.073048 | 0.073048 | 0.0 | 85.82 Neigh | 0.0077534 | 0.0077534 | 0.0077534 | 0.0 | 9.11 Comm | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.04 Other | | 0.002868 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25547 -669.04482 -669.04482 -156.9108 182.04848 -76.35877 -576.42212 -669.04482 0 25550 -669.04501 -669.04501 196.42557 329.86964 220.71237 38.694697 -669.04501 0 Loop time of 0.05301 on 1 procs for 3 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.044815813 -669.04501333 -669.04501333 Force two-norm initial, final = 0.676458 0.452514 Force max component initial, final = 0.629173 0.359974 Final line search alpha, max atom move = 5.29857e-08 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049961 | 0.049961 | 0.049961 | 0.0 | 94.25 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 1.40 Comm | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.04 Other | | 0.001721 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25550 -668.9955 -668.9955 612.62749 563.69854 490.10038 784.08355 -668.9955 0 25551 -668.9955 -668.9955 612.62749 563.69854 490.10038 784.08355 -668.9955 0 Loop time of 0.04528 on 1 procs for 1 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.995504288 -668.995504288 -668.995504288 Force two-norm initial, final = 1.18945 1.18945 Force max component initial, final = 0.855727 0.855727 Final line search alpha, max atom move = 5.57231e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041288 | 0.041288 | 0.041288 | 0.0 | 91.18 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 1.57 Comm | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.06 Other | | 0.002642 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25551 -668.94774 -668.94774 983.63215 665.49585 749.81615 1535.5845 -668.94774 0 25570 -668.95233 -668.95233 -124.2638 -129.77925 -130.44472 -112.56744 -668.95233 0 Loop time of 0.098501 on 1 procs for 19 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.947736606 -668.952326284 -668.952326284 Force two-norm initial, final = 2.01948 0.256709 Force max component initial, final = 1.67589 0.142436 Final line search alpha, max atom move = 1.80422e-07 2.56987e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058567 | 0.058567 | 0.058567 | 0.0 | 59.46 Neigh | 0.010621 | 0.010621 | 0.010621 | 0.0 | 10.78 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 26.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.04 Other | | 0.003063 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 26 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25570 -668.9137 -668.9137 193.33101 -115.04004 94.154914 600.87816 -668.9137 0 25579 -668.9158 -668.9158 -154.97863 -145.19438 -169.29884 -150.44267 -668.9158 0 Loop time of 0.058583 on 1 procs for 9 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.913704784 -668.915798106 -668.915798106 Force two-norm initial, final = 0.707284 0.315008 Force max component initial, final = 0.656075 0.184888 Final line search alpha, max atom move = 1.2769e-07 2.36084e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047717 | 0.047717 | 0.047717 | 0.0 | 81.45 Neigh | 0.0073497 | 0.0073497 | 0.0073497 | 0.0 | 12.55 Comm | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Other | | 0.002334 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25579 -668.88741 -668.88741 109.41054 -163.70462 -2.0370422 493.97327 -668.88741 0 25588 -668.89083 -668.89083 479.27608 418.01125 476.13333 543.68366 -668.89083 0 Loop time of 0.041527 on 1 procs for 9 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 = -668.887409985 -668.890832918 -668.890832918 Force two-norm initial, final = 0.596053 0.919426 Force max component initial, final = 0.539438 0.59355 Final line search alpha, max atom move = 1.01955e-08 6.05151e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03097 | 0.03097 | 0.03097 | 0.0 | 74.58 Neigh | 0.0064063 | 0.0064063 | 0.0064063 | 0.0 | 15.43 Comm | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.002872 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25588 -668.87492 -668.87492 692.07569 417.61023 574.44109 1084.1758 -668.87492 0 25589 -668.87492 -668.87492 692.07569 417.61023 574.44109 1084.1758 -668.87492 0 Loop time of 0.022083 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 = -668.874916551 -668.874916551 -668.874916551 Force two-norm initial, final = 1.42123 1.42123 Force max component initial, final = 1.18388 1.18388 Final line search alpha, max atom move = 4.02776e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018554 | 0.018554 | 0.018554 | 0.0 | 84.02 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 4.83 Comm | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001805 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25589 -668.86992 -668.86992 854.09692 451.56184 597.44886 1513.2801 -668.86992 0 25591 -668.86997 -668.86997 67.31884 -272.47579 -152.20876 626.64107 -668.86997 0 Loop time of 0.0209098 on 1 procs for 2 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.86991859 -668.869966651 -668.869966651 Force two-norm initial, final = 1.85059 0.781177 Force max component initial, final = 1.65244 0.684347 Final line search alpha, max atom move = 1.39355e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016737 | 0.016737 | 0.016737 | 0.0 | 80.04 Neigh | 0.0020158 | 0.0020158 | 0.0020158 | 0.0 | 9.64 Comm | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.08 Other | | 0.001517 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25591 -668.8762 -668.8762 171.97778 -204.40963 -205.31612 925.6591 -668.8762 0 25595 -668.87631 -668.87631 95.223027 42.9193 39.48465 203.26513 -668.87631 0 Loop time of 0.026685 on 1 procs for 4 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 = -668.876197298 -668.876307199 -668.876307199 Force two-norm initial, final = 1.07459 0.292503 Force max component initial, final = 1.01107 0.22193 Final line search alpha, max atom move = 6.66241e-08 1.47859e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021672 | 0.021672 | 0.021672 | 0.0 | 81.21 Neigh | 0.0021102 | 0.0021102 | 0.0021102 | 0.0 | 7.91 Comm | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002084 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25595 -668.89307 -668.89307 128.32148 113.07304 -84.699929 356.59134 -668.89307 0 25596 -668.89307 -668.89307 128.32148 113.07304 -84.699929 356.59134 -668.89307 0 Loop time of 0.0158038 on 1 procs for 1 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.893071136 -668.893071136 -668.893071136 Force two-norm initial, final = 0.458481 0.458481 Force max component initial, final = 0.389509 0.389509 Final line search alpha, max atom move = 4.8968e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013475 | 0.013475 | 0.013475 | 0.0 | 85.26 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.52 Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001142 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25596 -668.91851 -668.91851 72.165353 130.3901 -267.70272 353.80867 -668.91851 0 25597 -668.91851 -668.91851 72.165353 130.3901 -267.70272 353.80867 -668.91851 0 Loop time of 0.019032 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 = -668.918514757 -668.918514757 -668.918514757 Force two-norm initial, final = 0.540766 0.540766 Force max component initial, final = 0.38647 0.38647 Final line search alpha, max atom move = 2.46766e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016156 | 0.016156 | 0.016156 | 0.0 | 84.89 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 3.79 Comm | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.00155 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25597 -668.95011 -668.95011 -85.984027 27.144253 -484.82148 199.72515 -668.95011 0 25600 -668.95018 -668.95018 160.27927 195.00891 107.13657 178.69234 -668.95018 0 Loop time of 0.0280869 on 1 procs for 3 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 = -668.950108401 -668.95018476 -668.95018476 Force two-norm initial, final = 0.617379 0.385657 Force max component initial, final = 0.529577 0.212983 Final line search alpha, max atom move = 4.4777e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023563 | 0.023563 | 0.023563 | 0.0 | 83.89 Neigh | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 5.10 Comm | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.11 Other | | 0.002257 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25600 -668.98474 -668.98474 -91.144569 -58.418574 -112.11754 -102.89759 -668.98474 0 25607 -668.98846 -668.98846 51.095326 31.09276 42.016784 80.176434 -668.98846 0 Loop time of 0.023454 on 1 procs for 7 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.984737039 -668.988459466 -668.988459466 Force two-norm initial, final = 0.356993 0.154534 Force max component initial, final = 0.122457 0.0875676 Final line search alpha, max atom move = 4.52944e-07 3.96632e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018652 | 0.018652 | 0.018652 | 0.0 | 79.53 Neigh | 0.0023694 | 0.0023694 | 0.0023694 | 0.0 | 10.10 Comm | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.001677 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25607 -669.02426 -669.02426 -237.82348 -295.3388 -157.93026 -260.20139 -669.02426 0 25609 -669.02438 -669.02438 21.375782 -24.433354 88.178443 0.38225628 -669.02438 0 Loop time of 0.0161619 on 1 procs for 2 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 = -669.024263552 -669.024377941 -669.024377941 Force two-norm initial, final = 0.48587 0.177666 Force max component initial, final = 0.322551 0.096296 Final line search alpha, max atom move = 2.29672e-07 2.21165e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013788 | 0.013788 | 0.013788 | 0.0 | 85.31 Neigh | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 4.28 Comm | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.001222 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25609 -669.05369 -669.05369 -205.50338 -263.26384 -64.729427 -288.51687 -669.05369 0 25619 -669.05597 -669.05597 28.93749 13.299488 54.115217 19.397765 -669.05597 0 Loop time of 0.0242119 on 1 procs for 10 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.053690917 -669.055966725 -669.055966725 Force two-norm initial, final = 0.491867 0.0989227 Force max component initial, final = 0.315071 0.0590865 Final line search alpha, max atom move = 8.18366e-07 4.83543e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019566 | 0.019566 | 0.019566 | 0.0 | 80.81 Neigh | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 8.75 Comm | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001788 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25619 -669.07294 -669.07294 -40.157515 37.684301 -46.067504 -112.08934 -669.07294 0 25636 -669.07379 -669.07379 231.2869 165.92789 212.84134 315.09148 -669.07379 0 Loop time of 0.054559 on 1 procs for 17 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.072941957 -669.073790513 -669.073790513 Force two-norm initial, final = 0.16456 0.456604 Force max component initial, final = 0.122392 0.344067 Final line search alpha, max atom move = 3.99185e-08 1.37346e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04577 | 0.04577 | 0.04577 | 0.0 | 83.89 Neigh | 0.0049672 | 0.0049672 | 0.0049672 | 0.0 | 9.10 Comm | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.002607 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25636 -669.06996 -669.06996 342.18568 460.85214 174.75399 390.9509 -669.06996 0 25637 -669.06996 -669.06996 342.18568 460.85214 174.75399 390.9509 -669.06996 0 Loop time of 0.042136 on 1 procs for 1 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.069957771 -669.069957771 -669.069957771 Force two-norm initial, final = 0.688481 0.688481 Force max component initial, final = 0.503164 0.503164 Final line search alpha, max atom move = 1.89536e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039313 | 0.039313 | 0.039313 | 0.0 | 93.30 Neigh | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 1.62 Comm | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.06 Other | | 0.001544 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25637 -669.04089 -669.04089 591.06938 923.49852 187.42421 662.28541 -669.04089 0 25638 -669.04089 -669.04089 591.06938 923.49852 187.42421 662.28541 -669.04089 0 Loop time of 0.0227871 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.040890642 -669.040890642 -669.040890642 Force two-norm initial, final = 1.2632 1.2632 Force max component initial, final = 1.00829 1.00829 Final line search alpha, max atom move = 4.72919e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020066 | 0.020066 | 0.020066 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.12 Other | | 0.002027 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25638 -668.98559 -668.98559 912.80816 1410.5791 233.99094 1093.8545 -668.98559 0 25661 -668.99029 -668.99029 18.770941 -61.663211 -8.9172995 126.89333 -668.99029 0 Loop time of 0.0473781 on 1 procs for 23 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 = -668.985587049 -668.990288912 -668.990288912 Force two-norm initial, final = 1.9869 0.163284 Force max component initial, final = 1.54009 0.138572 Final line search alpha, max atom move = 2.75286e-07 3.8147e-08 Iterations, force evaluations = 23 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034206 | 0.034206 | 0.034206 | 0.0 | 72.20 Neigh | 0.0083995 | 0.0083995 | 0.0083995 | 0.0 | 17.73 Comm | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003184 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 21 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25661 -668.91671 -668.91671 358.64364 338.7296 67.288028 669.91329 -668.91671 0 25663 -668.91671 -668.91671 128.16119 110.85062 -132.12654 405.7595 -668.91671 0 Loop time of 0.01863 on 1 procs for 2 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.916710415 -668.916714098 -668.916714098 Force two-norm initial, final = 0.85481 0.533815 Force max component initial, final = 0.731696 0.443195 Final line search alpha, max atom move = 4.30364e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015319 | 0.015319 | 0.015319 | 0.0 | 82.23 Neigh | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 7.71 Comm | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001319 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25663 -668.82158 -668.82158 434.72351 337.37687 -59.928238 1026.7219 -668.82158 0 25694 -668.83239 -668.83239 42.201802 6.6532439 -6.9941073 126.94627 -668.83239 0 Loop time of 0.0580461 on 1 procs for 31 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.821576306 -668.832386914 -668.832386914 Force two-norm initial, final = 1.27782 0.16034 Force max component initial, final = 1.1215 0.138646 Final line search alpha, max atom move = 2.79566e-07 3.87605e-08 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038053 | 0.038053 | 0.038053 | 0.0 | 65.56 Neigh | 0.014072 | 0.014072 | 0.014072 | 0.0 | 24.24 Comm | 0.0020921 | 0.0020921 | 0.0020921 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.003791 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25694 -668.72896 -668.72896 287.72146 30.920615 67.723898 764.51988 -668.72896 0 25697 -668.72908 -668.72908 226.64442 222.6518 235.74466 221.53681 -668.72908 0 Loop time of 0.0256331 on 1 procs for 3 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.728959548 -668.729075277 -668.729075277 Force two-norm initial, final = 0.894678 0.52691 Force max component initial, final = 0.835303 0.257614 Final line search alpha, max atom move = 3.36777e-08 8.67584e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020059 | 0.020059 | 0.020059 | 0.0 | 78.25 Neigh | 0.0026193 | 0.0026193 | 0.0026193 | 0.0 | 10.22 Comm | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.002132 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25697 -668.6096 -668.6096 418.76757 57.800889 305.88668 892.61514 -668.6096 0 25700 -668.61044 -668.61044 984.80843 1175.9669 1042.8935 735.56484 -668.61044 0 25724 -668.62519 -668.62519 172.41073 215.67923 128.21678 173.33618 -668.62519 0 Loop time of 0.0572619 on 1 procs for 27 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.609599725 -668.625194471 -668.625194471 Force two-norm initial, final = 1.18745 0.351328 Force max component initial, final = 0.975285 0.235773 Final line search alpha, max atom move = 6.30295e-08 1.48606e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04129 | 0.04129 | 0.04129 | 0.0 | 72.11 Neigh | 0.0092545 | 0.0092545 | 0.0092545 | 0.0 | 16.16 Comm | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 3.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.11 Other | | 0.004607 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25724 -668.50834 -668.50834 322.86892 -61.451303 209.85716 820.20089 -668.50834 0 25734 -668.51058 -668.51058 104.08344 21.877504 69.784136 220.58868 -668.51058 0 Loop time of 0.026556 on 1 procs for 10 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.50833746 -668.510581951 -668.510581951 Force two-norm initial, final = 0.954161 0.28212 Force max component initial, final = 0.896384 0.241045 Final line search alpha, max atom move = 7.91283e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020022 | 0.020022 | 0.020022 | 0.0 | 75.39 Neigh | 0.0037842 | 0.0037842 | 0.0037842 | 0.0 | 14.25 Comm | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.001851 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 11 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25734 -668.39234 -668.39234 279.43371 -229.23416 165.47716 902.05813 -668.39234 0 25789 -668.40116 -668.40116 33.29692 8.6064426 63.041566 28.242753 -668.40116 0 Loop time of 0.137022 on 1 procs for 55 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.392341642 -668.401159694 -668.401159694 Force two-norm initial, final = 1.06166 0.09606 Force max component initial, final = 0.985989 0.0689213 Final line search alpha, max atom move = 1.14587e-06 7.8975e-08 Iterations, force evaluations = 55 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083274 | 0.083274 | 0.083274 | 0.0 | 60.77 Neigh | 0.018212 | 0.018212 | 0.018212 | 0.0 | 13.29 Comm | 0.010084 | 0.010084 | 0.010084 | 0.0 | 7.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.11 Other | | 0.0253 | | | 18.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25789 -668.2927 -668.2927 307.04732 -47.485055 175.49594 793.13109 -668.2927 0 25790 -668.2927 -668.2927 307.04732 -47.485055 175.49594 793.13109 -668.2927 0 Loop time of 0.0234201 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.292703565 -668.292703565 -668.292703565 Force two-norm initial, final = 0.930988 0.930988 Force max component initial, final = 0.867125 0.867125 Final line search alpha, max atom move = 1.09981e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019379 | 0.019379 | 0.019379 | 0.0 | 82.75 Neigh | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 5.27 Comm | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.00205 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25790 -668.19315 -668.19315 682.99541 113.35591 306.91162 1628.7187 -668.19315 0 25800 -668.20594 -668.20594 -49.729361 90.910816 38.181471 -278.28037 -668.20594 0 25825 -668.21224 -668.21224 142.49474 135.12588 174.48283 117.87552 -668.21224 0 Loop time of 0.125252 on 1 procs for 35 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.193154508 -668.212239019 -668.212239019 Force two-norm initial, final = 1.906 0.292448 Force max component initial, final = 1.78067 0.190871 Final line search alpha, max atom move = 9.17378e-08 1.75101e-08 Iterations, force evaluations = 35 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083542 | 0.083542 | 0.083542 | 0.0 | 66.70 Neigh | 0.029167 | 0.029167 | 0.029167 | 0.0 | 23.29 Comm | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 1.94 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Other | | 0.01004 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25825 -668.14472 -668.14472 565.09835 444.37736 310.91311 940.00457 -668.14472 0 25867 -668.15727 -668.15727 80.69718 52.275262 -8.8113611 198.62764 -668.15727 0 Loop time of 0.145013 on 1 procs for 42 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.144716855 -668.157269863 -668.157269863 Force two-norm initial, final = 1.21691 0.234131 Force max component initial, final = 1.02819 0.217263 Final line search alpha, max atom move = 1.7558e-07 3.8147e-08 Iterations, force evaluations = 42 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077376 | 0.077376 | 0.077376 | 0.0 | 53.36 Neigh | 0.033603 | 0.033603 | 0.033603 | 0.0 | 23.17 Comm | 0.0028956 | 0.0028956 | 0.0028956 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.04 Other | | 0.03108 | | | 21.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 43 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25867 -668.11572 -668.11572 470.41402 363.34553 115.68387 932.21267 -668.11572 0 25885 -668.11896 -668.11896 106.1001 117.88818 105.51704 94.895092 -668.11896 0 Loop time of 0.0469298 on 1 procs for 18 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.115719135 -668.118956148 -668.118956148 Force two-norm initial, final = 1.12317 0.227777 Force max component initial, final = 1.02008 0.129031 Final line search alpha, max atom move = 1.47821e-07 1.90735e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033085 | 0.033085 | 0.033085 | 0.0 | 70.50 Neigh | 0.0087104 | 0.0087104 | 0.0087104 | 0.0 | 18.56 Comm | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.003496 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25885 -668.09398 -668.09398 415.99298 373.17793 201.78371 673.01729 -668.09398 0 25887 -668.094 -668.094 167.67492 126.91947 -27.252463 403.35775 -668.094 0 Loop time of 0.0187991 on 1 procs for 2 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 = -668.093983147 -668.094000119 -668.094000119 Force two-norm initial, final = 0.90616 0.527648 Force max component initial, final = 0.736621 0.441495 Final line search alpha, max atom move = 4.3202e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015069 | 0.015069 | 0.015069 | 0.0 | 80.16 Neigh | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 9.44 Comm | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001371 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25887 -668.07993 -668.07993 372.93977 304.5699 30.296486 783.95293 -668.07993 0 25888 -668.07993 -668.07993 372.93977 304.5699 30.296486 783.95293 -668.07993 0 Loop time of 0.0194449 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.079932191 -668.079932191 -668.079932191 Force two-norm initial, final = 0.988302 0.988302 Force max component initial, final = 0.858118 0.858118 Final line search alpha, max atom move = 1.11136e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016177 | 0.016177 | 0.016177 | 0.0 | 83.19 Neigh | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 5.31 Comm | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.13 Other | | 0.00165 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25888 -668.07569 -668.07569 446.70045 381.82411 38.619429 919.65782 -668.07569 0 25900 -668.08233 -668.08233 -311.85438 -469.18681 -660.15987 193.78353 -668.08233 0 25904 -668.0844 -668.0844 150.80381 187.60018 111.82415 152.98708 -668.0844 0 Loop time of 0.0408199 on 1 procs for 16 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 = -668.075692367 -668.084401853 -668.084401853 Force two-norm initial, final = 1.16016 0.330228 Force max component initial, final = 1.00666 0.205401 Final line search alpha, max atom move = 8.92096e-08 1.83238e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029125 | 0.029125 | 0.029125 | 0.0 | 71.35 Neigh | 0.0067084 | 0.0067084 | 0.0067084 | 0.0 | 16.43 Comm | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 3.40 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.10 Other | | 0.003533 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 15 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25904 -668.08844 -668.08844 84.970104 154.81703 70.475063 29.618217 -668.08844 0 25913 -668.08994 -668.08994 161.74437 172.03144 145.36713 167.83454 -668.08994 0 Loop time of 0.0297141 on 1 procs for 9 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 = -668.088438805 -668.089936401 -668.089936401 Force two-norm initial, final = 0.232072 0.34655 Force max component initial, final = 0.169508 0.188349 Final line search alpha, max atom move = 5.7406e-08 1.08124e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023796 | 0.023796 | 0.023796 | 0.0 | 80.08 Neigh | 0.00248 | 0.00248 | 0.00248 | 0.0 | 8.35 Comm | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002475 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25913 -668.10031 -668.10031 -25.786731 43.413802 62.12921 -182.90321 -668.10031 0 25949 -668.10761 -668.10761 25.645625 -1.1977549 19.831674 58.302957 -668.10761 0 Loop time of 0.0963938 on 1 procs for 36 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.100308655 -668.107607416 -668.107607416 Force two-norm initial, final = 0.300901 0.0875592 Force max component initial, final = 0.200261 0.0638413 Final line search alpha, max atom move = 1.27986e-06 8.17081e-08 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074034 | 0.074034 | 0.074034 | 0.0 | 76.80 Neigh | 0.011378 | 0.011378 | 0.011378 | 0.0 | 11.80 Comm | 0.0070975 | 0.0070975 | 0.0070975 | 0.0 | 7.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.05 Other | | 0.003835 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25949 -668.12561 -668.12561 -266.53685 -211.48852 -99.329931 -488.79212 -668.12561 0 25959 -668.12687 -668.12687 19.426597 21.735134 23.152313 13.392343 -668.12687 0 Loop time of 0.0268931 on 1 procs for 10 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 = -668.125606038 -668.12686851 -668.12686851 Force two-norm initial, final = 0.611928 0.0782792 Force max component initial, final = 0.535178 0.0253437 Final line search alpha, max atom move = 1.50519e-06 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019914 | 0.019914 | 0.019914 | 0.0 | 74.05 Neigh | 0.0042858 | 0.0042858 | 0.0042858 | 0.0 | 15.94 Comm | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.12 Other | | 0.001729 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25959 -668.15742 -668.15742 -357.16996 -252.35338 -122.7755 -696.38099 -668.15742 0 25979 -668.16188 -668.16188 174.99324 329.55488 141.96929 53.455565 -668.16188 0 Loop time of 0.0384781 on 1 procs for 20 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 = -668.157419958 -668.161881246 -668.161881246 Force two-norm initial, final = 0.849396 0.402338 Force max component initial, final = 0.762339 0.360685 Final line search alpha, max atom move = 5.28813e-08 1.90735e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027299 | 0.027299 | 0.027299 | 0.0 | 70.95 Neigh | 0.006866 | 0.006866 | 0.006866 | 0.0 | 17.84 Comm | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.002944 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25979 -668.21107 -668.21107 -257.89248 28.902612 -18.300009 -784.28004 -668.21107 0 25990 -668.21528 -668.21528 90.376893 18.83005 78.280805 174.01982 -668.21528 0 Loop time of 0.0330639 on 1 procs for 11 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.211065294 -668.215277883 -668.215277883 Force two-norm initial, final = 0.907662 0.244675 Force max component initial, final = 0.858265 0.190486 Final line search alpha, max atom move = 2.00261e-07 3.8147e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023686 | 0.023686 | 0.023686 | 0.0 | 71.64 Neigh | 0.0059938 | 0.0059938 | 0.0059938 | 0.0 | 18.13 Comm | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.06 Other | | 0.002173 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25990 -668.28321 -668.28321 -341.06639 -216.76854 -82.738751 -723.69187 -668.28321 0 26000 -668.29136 -668.29136 29.069301 -46.141293 -51.323313 184.67251 -668.29136 0 26004 -668.29175 -668.29175 905.09438 1199.1656 1206.8451 309.27241 -668.29175 0 Loop time of 0.0406539 on 1 procs for 14 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 = -668.28320788 -668.291751398 -668.291751398 Force two-norm initial, final = 0.900128 1.89794 Force max component initial, final = 0.791776 1.31985 Final line search alpha, max atom move = 2.88823e-09 3.81203e-09 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028676 | 0.028676 | 0.028676 | 0.0 | 70.54 Neigh | 0.0078804 | 0.0078804 | 0.0078804 | 0.0 | 19.38 Comm | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 3.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.002666 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26004 -668.37891 -668.37891 543.8157 1161.6789 1057.3401 -587.57187 -668.37891 0 26015 -668.3885 -668.3885 255.8636 263.42037 263.15784 241.01257 -668.3885 0 Loop time of 0.0306439 on 1 procs for 11 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 = -668.378912639 -668.388501444 -668.388501444 Force two-norm initial, final = 1.86151 0.541095 Force max component initial, final = 1.27018 0.287864 Final line search alpha, max atom move = 3.58885e-08 1.0331e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022591 | 0.022591 | 0.022591 | 0.0 | 73.72 Neigh | 0.0049055 | 0.0049055 | 0.0049055 | 0.0 | 16.01 Comm | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.06 Other | | 0.002102 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26015 -668.48912 -668.48912 -25.518938 431.47357 131.17226 -639.20264 -668.48912 0 26025 -668.49955 -668.49955 250.42307 285.27089 290.74658 175.25175 -668.49955 0 Loop time of 0.028038 on 1 procs for 10 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.489119033 -668.499553863 -668.499553863 Force two-norm initial, final = 0.89574 0.517746 Force max component initial, final = 0.69883 0.31779 Final line search alpha, max atom move = 2.60926e-08 8.29197e-09 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022552 | 0.022552 | 0.022552 | 0.0 | 80.44 Neigh | 0.0025289 | 0.0025289 | 0.0025289 | 0.0 | 9.02 Comm | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002051 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26025 -668.60268 -668.60268 -13.887373 491.22096 174.44777 -707.33085 -668.60268 0 26049 -668.62093 -668.62093 29.937055 -8.7197738 19.60008 78.930858 -668.62093 0 Loop time of 0.042881 on 1 procs for 24 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 = -668.602682753 -668.620933892 -668.620933892 Force two-norm initial, final = 1.00056 0.157004 Force max component initial, final = 0.773106 0.086316 Final line search alpha, max atom move = 3.09869e-07 2.67466e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029843 | 0.029843 | 0.029843 | 0.0 | 69.60 Neigh | 0.0085304 | 0.0085304 | 0.0085304 | 0.0 | 19.89 Comm | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.002965 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26049 -668.72516 -668.72516 -293.21327 82.291522 -82.549097 -879.38224 -668.72516 0 26061 -668.72951 -668.72951 297.94512 206.78173 411.97853 275.07511 -668.72951 0 Loop time of 0.0298281 on 1 procs for 12 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.725161858 -668.729507223 -668.729507223 Force two-norm initial, final = 1.01477 0.599708 Force max component initial, final = 0.960917 0.450079 Final line search alpha, max atom move = 1.72749e-08 7.77505e-09 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021059 | 0.021059 | 0.021059 | 0.0 | 70.60 Neigh | 0.0057826 | 0.0057826 | 0.0057826 | 0.0 | 19.39 Comm | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.001904 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26061 -668.8235 -668.8235 -92.325881 101.73072 315.19701 -693.90537 -668.8235 0 26064 -668.8238 -668.8238 236.15538 239.89671 252.59651 215.97291 -668.8238 0 Loop time of 0.024353 on 1 procs for 3 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 = -668.823497339 -668.823801281 -668.823801281 Force two-norm initial, final = 0.909939 0.568709 Force max component initial, final = 0.758031 0.275842 Final line search alpha, max atom move = 3.45732e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020406 | 0.020406 | 0.020406 | 0.0 | 83.79 Neigh | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 5.72 Comm | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.001846 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26064 -668.89994 -668.89994 -214.51977 -79.269759 146.8342 -711.12375 -668.89994 0 26091 -668.93451 -668.93451 -95.659872 -169.72094 -155.65327 38.394598 -668.93451 0 Loop time of 0.0443079 on 1 procs for 27 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 = -668.899943794 -668.934507987 -668.934507987 Force two-norm initial, final = 0.997687 0.353933 Force max component initial, final = 0.776742 0.185278 Final line search alpha, max atom move = 6.95518e-08 1.28864e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032646 | 0.032646 | 0.032646 | 0.0 | 73.68 Neigh | 0.0070939 | 0.0070939 | 0.0070939 | 0.0 | 16.01 Comm | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.003048 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26091 -669.00991 -669.00991 -600.78908 -650.27115 -229.83636 -922.25974 -669.00991 0 26098 -669.0171 -669.0171 404.62129 523.50261 358.41347 331.94777 -669.0171 0 Loop time of 0.0253191 on 1 procs for 7 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 = -669.009911159 -669.017104006 -669.017104006 Force two-norm initial, final = 1.32903 0.803436 Force max component initial, final = 1.00706 0.571529 Final line search alpha, max atom move = 1.45103e-08 8.29304e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020961 | 0.020961 | 0.020961 | 0.0 | 82.79 Neigh | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 6.39 Comm | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.12 Other | | 0.001985 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26098 -669.07409 -669.07409 -64.956104 -37.569013 314.30195 -471.60125 -669.07409 0 26100 -669.07431 -669.07431 195.22044 174.7793 169.97375 240.90827 -669.07431 0 26101 -669.07431 -669.07431 195.22044 174.7793 169.97375 240.90827 -669.07431 0 Loop time of 0.0236819 on 1 procs for 3 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 = -669.074086248 -669.074312329 -669.074312329 Force two-norm initial, final = 0.702867 0.499806 Force max component initial, final = 0.51475 0.263013 Final line search alpha, max atom move = 3.62596e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019566 | 0.019566 | 0.019566 | 0.0 | 82.62 Neigh | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 5.89 Comm | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 3.01 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.06 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.001969 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26101 -669.10492 -669.10492 -157.6212 -339.481 168.36161 -301.74421 -669.10492 0 26129 -669.13625 -669.13625 1.915832 144.66822 97.220613 -236.14134 -669.13625 0 Loop time of 0.051729 on 1 procs for 28 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 = -669.104924075 -669.136252256 -669.136252256 Force two-norm initial, final = 0.695303 0.364483 Force max component initial, final = 0.370505 0.257727 Final line search alpha, max atom move = 7.46942e-08 1.92507e-08 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036556 | 0.036556 | 0.036556 | 0.0 | 70.67 Neigh | 0.0096331 | 0.0096331 | 0.0096331 | 0.0 | 18.62 Comm | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.00373 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26129 -669.14493 -669.14493 -146.04265 -209.17504 202.44646 -431.39939 -669.14493 0 26143 -669.14786 -669.14786 26.928595 38.225787 166.55883 -123.99883 -669.14786 0 Loop time of 0.0341461 on 1 procs for 14 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.144932144 -669.147857326 -669.147857326 Force two-norm initial, final = 0.588663 0.319605 Force max component initial, final = 0.470723 0.181705 Final line search alpha, max atom move = 1.04969e-07 1.90735e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023632 | 0.023632 | 0.023632 | 0.0 | 69.21 Neigh | 0.0070353 | 0.0070353 | 0.0070353 | 0.0 | 20.60 Comm | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002215 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26143 -669.12811 -669.12811 104.15768 -51.902346 325.14048 39.234909 -669.12811 0 26144 -669.12811 -669.12811 104.15768 -51.902346 325.14048 39.234909 -669.12811 0 Loop time of 0.0171051 on 1 procs for 1 steps with 116 atoms 116.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.128111268 -669.128111268 -669.128111268 Force two-norm initial, final = 0.410065 0.410065 Force max component initial, final = 0.354758 0.354758 Final line search alpha, max atom move = 5.37647e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015067 | 0.015067 | 0.015067 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.00156 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26144 -669.08762 -669.08762 384.41026 99.739405 544.9921 508.49928 -669.08762 0 26146 -669.08763 -669.08763 327.78523 49.823197 484.49468 449.03782 -669.08763 0 Loop time of 0.0188019 on 1 procs for 2 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.087622428 -669.087633219 -669.087633219 Force two-norm initial, final = 0.841772 0.746842 Force max component initial, final = 0.594637 0.528634 Final line search alpha, max atom move = 1.80403e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015049 | 0.015049 | 0.015049 | 0.0 | 80.04 Neigh | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 7.40 Comm | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001795 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26146 -669.03529 -669.03529 723.66639 302.79965 751.16609 1117.0334 -669.03529 0 26147 -669.03529 -669.03529 723.66639 302.79965 751.16609 1117.0334 -669.03529 0 Loop time of 0.0203049 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 = -669.035288689 -669.035288689 -669.035288689 Force two-norm initial, final = 1.5341 1.5341 Force max component initial, final = 1.21881 1.21881 Final line search alpha, max atom move = 3.91231e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016849 | 0.016849 | 0.016849 | 0.0 | 82.98 Neigh | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 6.21 Comm | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.06 Other | | 0.001619 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26147 -669.07867 -669.07867 485.70082 261.16258 530.91945 665.02042 -669.07867 0 26148 -669.07867 -669.07867 485.70082 261.16258 530.91945 665.02042 -669.07867 0 Loop time of 0.027185 on 1 procs for 1 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.07867259 -669.07867259 -669.07867259 Force two-norm initial, final = 0.993477 0.993477 Force max component initial, final = 0.725614 0.725614 Final line search alpha, max atom move = 6.5715e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024418 | 0.024418 | 0.024418 | 0.0 | 89.82 Neigh | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 2.57 Comm | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.001515 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26148 -669.02502 -669.02502 924.2031 488.87749 856.61087 1427.1209 -669.02502 0 26149 -669.02502 -669.02502 924.2031 488.87749 856.61087 1427.1209 -669.02502 0 Loop time of 0.037499 on 1 procs for 1 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.025024401 -669.025024401 -669.025024401 Force two-norm initial, final = 1.923 1.923 Force max component initial, final = 1.55715 1.55715 Final line search alpha, max atom move = 3.06224e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034845 | 0.034845 | 0.034845 | 0.0 | 92.92 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 1.94 Comm | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.05 Other | | 0.001418 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26149 -668.97286 -668.97286 1310.9068 574.27805 1160.5149 2197.9276 -668.97286 0 26167 -668.98783 -668.98783 291.09118 425.20199 417.44536 30.626196 -668.98783 0 Loop time of 0.042712 on 1 procs for 18 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 = -668.972856126 -668.987830183 -668.987830183 Force two-norm initial, final = 2.82579 0.662754 Force max component initial, final = 2.39819 0.464326 Final line search alpha, max atom move = 2.05389e-08 9.53674e-09 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028212 | 0.028212 | 0.028212 | 0.0 | 66.05 Neigh | 0.010331 | 0.010331 | 0.010331 | 0.0 | 24.19 Comm | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.002701 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26167 -668.94863 -668.94863 620.06268 434.20944 663.5101 762.46851 -668.94863 0 26200 -668.94865 -668.94865 367.73721 194.731 406.44382 502.03682 -668.94865 0 26201 -668.94865 -668.94865 367.73721 194.731 406.44382 502.03682 -668.94865 0 Loop time of 0.095438 on 1 procs for 34 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.948628438 -668.948646357 -668.948646357 Force two-norm initial, final = 1.22177 0.770277 Force max component initial, final = 0.832316 0.548056 Final line search alpha, max atom move = 0.00456158 0.0025 Iterations, force evaluations = 34 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058685 | 0.058685 | 0.058685 | 0.0 | 61.49 Neigh | 0.0267 | 0.0267 | 0.0267 | 0.0 | 27.98 Comm | 0.0037301 | 0.0037301 | 0.0037301 | 0.0 | 3.91 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.08 Other | | 0.006228 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26201 -668.91787 -668.91787 639.69864 163.82211 584.42697 1170.8468 -668.91787 0 26240 -668.92915 -668.92915 16.711272 -2.429135 15.670209 36.892741 -668.92915 0 Loop time of 0.066025 on 1 procs for 39 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 = -668.917865361 -668.929151416 -668.929151416 Force two-norm initial, final = 1.47631 0.0846854 Force max component initial, final = 1.27822 0.0402681 Final line search alpha, max atom move = 9.47324e-07 3.8147e-08 Iterations, force evaluations = 39 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043751 | 0.043751 | 0.043751 | 0.0 | 66.26 Neigh | 0.015359 | 0.015359 | 0.015359 | 0.0 | 23.26 Comm | 0.0025342 | 0.0025342 | 0.0025342 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.08 Other | | 0.004328 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26240 -668.91426 -668.91426 235.66322 2.0593701 119.60299 585.32731 -668.91426 0 26241 -668.91426 -668.91426 235.66322 2.0593701 119.60299 585.32731 -668.91426 0 Loop time of 0.016258 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 = -668.914263062 -668.914263062 -668.914263062 Force two-norm initial, final = 0.660046 0.660046 Force max component initial, final = 0.639227 0.639227 Final line search alpha, max atom move = 1.49192e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013507 | 0.013507 | 0.013507 | 0.0 | 83.08 Neigh | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 4.23 Comm | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001593 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26241 -668.91014 -668.91014 398.33888 39.138387 139.80396 1016.0743 -668.91014 0 26242 -668.91014 -668.91014 398.33888 39.138387 139.80396 1016.0743 -668.91014 0 Loop time of 0.017591 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 = -668.910144545 -668.910144545 -668.910144545 Force two-norm initial, final = 1.12908 1.12908 Force max component initial, final = 1.10964 1.10964 Final line search alpha, max atom move = 8.59445e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014922 | 0.014922 | 0.014922 | 0.0 | 84.83 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 3.92 Comm | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001435 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26242 -668.91696 -668.91696 497.62784 105.81449 74.98678 1312.0823 -668.91696 0 26245 -668.91721 -668.91721 245.51469 195.11582 183.11115 358.3171 -668.91721 0 Loop time of 0.0210412 on 1 procs for 3 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 = -668.916959421 -668.917209402 -668.917209402 Force two-norm initial, final = 1.44777 0.511082 Force max component initial, final = 1.43291 0.391155 Final line search alpha, max atom move = 2.8689e-08 1.12219e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016793 | 0.016793 | 0.016793 | 0.0 | 79.81 Neigh | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 9.80 Comm | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001539 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26245 -668.93424 -668.93424 267.18249 259.20272 38.601358 503.7434 -668.93424 0 26246 -668.93424 -668.93424 267.18249 259.20272 38.601358 503.7434 -668.93424 0 Loop time of 0.020056 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.934238095 -668.934238095 -668.934238095 Force two-norm initial, final = 0.636965 0.636965 Force max component initial, final = 0.550184 0.550184 Final line search alpha, max atom move = 1.73337e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016805 | 0.016805 | 0.016805 | 0.0 | 83.79 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 5.45 Comm | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001562 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26246 -668.95942 -668.95942 197.94368 266.63026 -168.77621 495.97698 -668.95942 0 26247 -668.95942 -668.95942 197.94368 266.63026 -168.77621 495.97698 -668.95942 0 Loop time of 0.016675 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 = -668.959421375 -668.959421375 -668.959421375 Force two-norm initial, final = 0.656123 0.656123 Force max component initial, final = 0.541702 0.541702 Final line search alpha, max atom move = 1.76052e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014255 | 0.014255 | 0.014255 | 0.0 | 85.49 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 4.25 Comm | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.15 Other | | 0.001204 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26247 -668.99004 -668.99004 21.707338 144.90782 -417.05108 337.26527 -668.99004 0 26264 -668.9917 -668.9917 448.69592 183.78043 570.85946 591.44785 -668.9917 0 Loop time of 0.03617 on 1 procs for 17 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 = -668.99003974 -668.991699794 -668.991699794 Force two-norm initial, final = 0.62867 0.921254 Force max component initial, final = 0.4555 0.645838 Final line search alpha, max atom move = 9.84195e-09 6.35631e-09 Iterations, force evaluations = 17 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028109 | 0.028109 | 0.028109 | 0.0 | 77.71 Neigh | 0.0043752 | 0.0043752 | 0.0043752 | 0.0 | 12.10 Comm | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.10 Other | | 0.002499 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26264 -669.02463 -669.02463 157.18378 -116.09395 299.44359 288.20168 -669.02463 0 26265 -669.02463 -669.02463 157.18378 -116.09395 299.44359 288.20168 -669.02463 0 Loop time of 0.019681 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 = -669.024627354 -669.024627354 -669.024627354 Force two-norm initial, final = 0.489443 0.489443 Force max component initial, final = 0.327003 0.327003 Final line search alpha, max atom move = 2.91641e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016665 | 0.016665 | 0.016665 | 0.0 | 84.68 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 3.71 Comm | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001666 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26265 -669.0552 -669.0552 -172.89129 -510.31656 56.305816 -64.66312 -669.0552 0 26275 -669.0577 -669.0577 143.72146 74.830294 213.88347 142.45062 -669.0577 0 Loop time of 0.026135 on 1 procs for 10 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 = -669.055201956 -669.057699654 -669.057699654 Force two-norm initial, final = 0.623486 0.30594 Force max component initial, final = 0.557284 0.233517 Final line search alpha, max atom move = 1.08248e-07 2.52778e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023014 | 0.023014 | 0.023014 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.002399 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26275 -669.08236 -669.08236 -100.10113 -197.01938 30.895978 -134.18 -669.08236 0 26285 -669.08388 -669.08388 25.482434 4.7991656 46.305501 25.342636 -669.08388 0 Loop time of 0.0484538 on 1 procs for 10 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.08236322 -669.083880547 -669.083880547 Force two-norm initial, final = 0.319335 0.0895124 Force max component initial, final = 0.215124 0.0505545 Final line search alpha, max atom move = 1.00974e-06 5.10471e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045864 | 0.045864 | 0.045864 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.06 Other | | 0.001951 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26285 -669.09417 -669.09417 -20.260795 44.35147 -49.331816 -55.802039 -669.09417 0 26293 -669.09455 -669.09455 354.34245 614.76401 303.18665 145.07669 -669.09455 0 Loop time of 0.0472441 on 1 procs for 8 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.094171367 -669.094547938 -669.094547938 Force two-norm initial, final = 0.127491 0.766189 Force max component initial, final = 0.060926 0.671241 Final line search alpha, max atom move = 1.42076e-08 9.53674e-09 Iterations, force evaluations = 8 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042028 | 0.042028 | 0.042028 | 0.0 | 88.96 Neigh | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 4.25 Comm | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Other | | 0.00233 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26293 -669.08237 -669.08237 526.42315 974.44615 300.09259 304.73072 -669.08237 0 26300 -669.08254 -669.08254 119.7207 140.54257 132.0027 86.616818 -669.08254 0 Loop time of 0.06426 on 1 procs for 7 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.08236925 -669.082538992 -669.082538992 Force two-norm initial, final = 1.16369 0.239778 Force max component initial, final = 1.06377 0.153393 Final line search alpha, max atom move = 1.01281e-07 1.55358e-08 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038148 | 0.038148 | 0.038148 | 0.0 | 59.37 Neigh | 0.0027804 | 0.0027804 | 0.0027804 | 0.0 | 4.33 Comm | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.06 Other | | 0.02242 | | | 34.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26300 -669.04436 -669.04436 444.29643 675.85017 199.39841 457.64071 -669.04436 0 26301 -669.04436 -669.04436 444.29643 675.85017 199.39841 457.64071 -669.04436 0 Loop time of 0.0465469 on 1 procs for 1 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.044359182 -669.044359182 -669.044359182 Force two-norm initial, final = 0.938639 0.938639 Force max component initial, final = 0.73791 0.73791 Final line search alpha, max atom move = 1.2924e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03904 | 0.03904 | 0.03904 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0052481 | 0.0052481 | 0.0052481 | 0.0 | 11.27 Other | | 0.001719 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26301 -668.9797 -668.9797 835.49306 1214.7991 304.51119 987.16887 -668.9797 0 26313 -668.98594 -668.98594 218.0985 366.32402 112.74884 175.22264 -668.98594 0 Loop time of 0.0394392 on 1 procs for 12 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.979700987 -668.98593601 -668.98593601 Force two-norm initial, final = 1.78787 0.476251 Force max component initial, final = 1.32635 0.399975 Final line search alpha, max atom move = 2.57072e-08 1.02823e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034501 | 0.034501 | 0.034501 | 0.0 | 87.48 Neigh | 0.002188 | 0.002188 | 0.002188 | 0.0 | 5.55 Comm | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.001954 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26313 -668.90516 -668.90516 603.21927 778.92056 240.05031 790.68693 -668.90516 0 26340 -668.90983 -668.90983 147.4595 82.238908 228.64975 131.48984 -668.90983 0 Loop time of 0.0588751 on 1 procs for 27 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.905161896 -668.909828038 -668.909828038 Force two-norm initial, final = 1.26183 0.30387 Force max component initial, final = 0.863527 0.249822 Final line search alpha, max atom move = 9.5297e-08 2.38073e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043297 | 0.043297 | 0.043297 | 0.0 | 73.54 Neigh | 0.0090628 | 0.0090628 | 0.0090628 | 0.0 | 15.39 Comm | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.004556 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26340 -668.81394 -668.81394 484.41002 298.64933 353.54439 801.03634 -668.81394 0 26341 -668.81394 -668.81394 484.41002 298.64933 353.54439 801.03634 -668.81394 0 Loop time of 0.025784 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 = -668.813936199 -668.813936199 -668.813936199 Force two-norm initial, final = 1.05011 1.05011 Force max component initial, final = 0.875033 0.875033 Final line search alpha, max atom move = 1.08987e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021793 | 0.021793 | 0.021793 | 0.0 | 84.52 Neigh | 0.001054 | 0.001054 | 0.001054 | 0.0 | 4.09 Comm | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.0022 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26341 -668.6991 -668.6991 759.425 301.20733 465.48089 1511.5868 -668.6991 0 26391 -668.71613 -668.71613 35.205401 32.766157 34.566767 38.28328 -668.71613 0 Loop time of 0.098856 on 1 procs for 50 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 = -668.699102121 -668.716130236 -668.716130236 Force two-norm initial, final = 1.85122 0.0753289 Force max component initial, final = 1.65122 0.041813 Final line search alpha, max atom move = 1.82214e-06 7.61892e-08 Iterations, force evaluations = 50 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063299 | 0.063299 | 0.063299 | 0.0 | 64.03 Neigh | 0.025074 | 0.025074 | 0.025074 | 0.0 | 25.36 Comm | 0.0037665 | 0.0037665 | 0.0037665 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.08 Other | | 0.006638 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26391 -668.60178 -668.60178 243.1089 -148.03947 153.1577 724.20848 -668.60178 0 26392 -668.60178 -668.60178 243.1089 -148.03947 153.1577 724.20848 -668.60178 0 Loop time of 0.0191472 on 1 procs for 1 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.601777705 -668.601777705 -668.601777705 Force two-norm initial, final = 0.866098 0.866098 Force max component initial, final = 0.791446 0.791446 Final line search alpha, max atom move = 1.20498e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016279 | 0.016279 | 0.016279 | 0.0 | 85.02 Neigh | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 3.69 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.13 Other | | 0.001605 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26392 -668.47536 -668.47536 418.53199 -445.01004 267.06388 1433.5421 -668.47536 0 26400 -668.48675 -668.48675 934.74824 598.55599 913.17481 1292.5139 -668.48675 0 26432 -668.49078 -668.49078 184.13549 43.307356 29.376195 479.72291 -668.49078 0 Loop time of 0.0698831 on 1 procs for 40 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.475355062 -668.490776823 -668.490776823 Force two-norm initial, final = 1.7569 0.528875 Force max component initial, final = 1.56664 0.524127 Final line search alpha, max atom move = 3.6771e-08 1.92727e-08 Iterations, force evaluations = 40 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043992 | 0.043992 | 0.043992 | 0.0 | 62.95 Neigh | 0.018734 | 0.018734 | 0.018734 | 0.0 | 26.81 Comm | 0.0027583 | 0.0027583 | 0.0027583 | 0.0 | 3.95 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.07 Other | | 0.004331 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 52 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26432 -668.37255 -668.37255 386.10597 -199.71707 153.10342 1204.9315 -668.37255 0 26452 -668.37737 -668.37737 151.39965 222.42362 243.51242 -11.737078 -668.37737 0 Loop time of 0.0557189 on 1 procs for 20 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.372550656 -668.377370844 -668.377370844 Force two-norm initial, final = 1.37726 0.389215 Force max component initial, final = 1.31713 0.266272 Final line search alpha, max atom move = 7.09812e-08 1.89003e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035146 | 0.035146 | 0.035146 | 0.0 | 63.08 Neigh | 0.014521 | 0.014521 | 0.014521 | 0.0 | 26.06 Comm | 0.0020733 | 0.0020733 | 0.0020733 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.003934 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 30 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26452 -668.26779 -668.26779 444.11967 173.18992 371.30133 787.86775 -668.26779 0 26462 -668.27351 -668.27351 141.97036 78.088455 161.29691 186.52571 -668.27351 0 Loop time of 0.0341768 on 1 procs for 10 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 = -668.267785986 -668.273508187 -668.273508187 Force two-norm initial, final = 1.05443 0.320321 Force max component initial, final = 0.861403 0.203933 Final line search alpha, max atom move = 9.35281e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024142 | 0.024142 | 0.024142 | 0.0 | 70.64 Neigh | 0.0065622 | 0.0065622 | 0.0065622 | 0.0 | 19.20 Comm | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002259 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26462 -668.18314 -668.18314 528.7907 267.85759 295.28253 1023.232 -668.18314 0 26498 -668.19649 -668.19649 -4.1471971 -32.276324 -28.608553 48.443286 -668.19649 0 Loop time of 0.071372 on 1 procs for 36 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 = -668.183135252 -668.196485153 -668.196485153 Force two-norm initial, final = 1.23764 0.120561 Force max component initial, final = 1.11897 0.0529712 Final line search alpha, max atom move = 7.96357e-07 4.2184e-08 Iterations, force evaluations = 36 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042665 | 0.042665 | 0.042665 | 0.0 | 59.78 Neigh | 0.020799 | 0.020799 | 0.020799 | 0.0 | 29.14 Comm | 0.003547 | 0.003547 | 0.003547 | 0.0 | 4.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.08 Other | | 0.004304 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 51 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26498 -668.13406 -668.13406 425.86949 285.36101 103.96672 888.28075 -668.13406 0 26500 -668.13411 -668.13411 1.9438483 -59.488253 -149.34029 214.66009 -668.13411 0 26516 -668.13829 -668.13829 44.074901 71.678795 22.733326 37.812584 -668.13829 0 Loop time of 0.0367329 on 1 procs for 18 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 = -668.134056213 -668.138288112 -668.138288112 Force two-norm initial, final = 1.06374 0.13828 Force max component initial, final = 0.971816 0.0784409 Final line search alpha, max atom move = 4.86315e-07 3.8147e-08 Iterations, force evaluations = 18 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029288 | 0.029288 | 0.029288 | 0.0 | 79.73 Neigh | 0.0036786 | 0.0036786 | 0.0036786 | 0.0 | 10.01 Comm | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 3.01 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.00261 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26516 -668.09668 -668.09668 441.82657 394.74761 145.06429 785.66782 -668.09668 0 26568 -668.11192 -668.11192 74.422933 203.76463 -0.90830139 20.412471 -668.11192 0 Loop time of 0.113954 on 1 procs for 52 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.096679515 -668.111923075 -668.111923075 Force two-norm initial, final = 1.01929 0.239764 Force max component initial, final = 0.85976 0.223077 Final line search alpha, max atom move = 1.84811e-07 4.1227e-08 Iterations, force evaluations = 52 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075778 | 0.075778 | 0.075778 | 0.0 | 66.50 Neigh | 0.030555 | 0.030555 | 0.030555 | 0.0 | 26.81 Comm | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 2.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.05 Other | | 0.004965 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26568 -668.09248 -668.09248 382.21627 463.24307 89.686142 593.71961 -668.09248 0 26571 -668.0925 -668.0925 65.732733 129.79039 -174.95363 242.36144 -668.0925 0 Loop time of 0.0331001 on 1 procs for 3 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.092484368 -668.092499354 -668.092499354 Force two-norm initial, final = 0.855969 0.413608 Force max component initial, final = 0.649967 0.265335 Final line search alpha, max atom move = 7.18847e-08 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028728 | 0.028728 | 0.028728 | 0.0 | 86.79 Neigh | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 6.35 Comm | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.001535 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26571 -668.08228 -668.08228 268.97519 312.90352 -120.91694 614.93898 -668.08228 0 26593 -668.08781 -668.08781 -98.085255 -62.219764 -47.13416 -184.90184 -668.08781 0 Loop time of 0.054812 on 1 procs for 22 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 = -668.082275801 -668.087812696 -668.087812696 Force two-norm initial, final = 0.827207 0.234866 Force max component initial, final = 0.673273 0.202415 Final line search alpha, max atom move = 2.3597e-07 4.77639e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034294 | 0.034294 | 0.034294 | 0.0 | 62.57 Neigh | 0.014708 | 0.014708 | 0.014708 | 0.0 | 26.83 Comm | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.07 Other | | 0.003714 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 29 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26593 -668.08605 -668.08605 -36.87699 7.0444028 -43.135148 -74.540224 -668.08605 0 26600 -668.08803 -668.08803 -194.8673 -107.65145 -170.63616 -306.31428 -668.08803 0 26611 -668.08903 -668.08903 87.580271 95.593048 97.798528 69.349237 -668.08903 0 Loop time of 0.0373049 on 1 procs for 18 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 = -668.086051341 -668.089032303 -668.089032303 Force two-norm initial, final = 0.132071 0.183615 Force max component initial, final = 0.0816333 0.10711 Final line search alpha, max atom move = 2.11303e-07 2.26326e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024812 | 0.024812 | 0.024812 | 0.0 | 66.51 Neigh | 0.008677 | 0.008677 | 0.008677 | 0.0 | 23.26 Comm | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 3.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002397 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26611 -668.09137 -668.09137 12.490437 50.840616 56.259713 -69.62902 -668.09137 0 26623 -668.09236 -668.09236 22.678614 -65.381571 -12.137164 145.55458 -668.09236 0 Loop time of 0.0371711 on 1 procs for 12 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 = -668.091372766 -668.092361379 -668.092361379 Force two-norm initial, final = 0.143123 0.189205 Force max component initial, final = 0.0762567 0.15943 Final line search alpha, max atom move = 2.39272e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023744 | 0.023744 | 0.023744 | 0.0 | 63.88 Neigh | 0.0094628 | 0.0094628 | 0.0094628 | 0.0 | 25.46 Comm | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.002461 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26623 -668.09947 -668.09947 -175.5047 -209.05112 -95.853223 -221.60975 -668.09947 0 26631 -668.1003 -668.1003 217.36258 295.11992 131.54437 225.42346 -668.1003 0 Loop time of 0.0242579 on 1 procs for 8 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 = -668.099465827 -668.100296653 -668.100296653 Force two-norm initial, final = 0.375228 0.437018 Force max component initial, final = 0.242697 0.323188 Final line search alpha, max atom move = 5.90166e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019198 | 0.019198 | 0.019198 | 0.0 | 79.14 Neigh | 0.0024462 | 0.0024462 | 0.0024462 | 0.0 | 10.08 Comm | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001818 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26631 -668.11558 -668.11558 -85.191213 71.155639 12.614987 -339.34427 -668.11558 0 26659 -668.11849 -668.11849 1.1315792 42.459728 -22.188242 -16.876748 -668.11849 0 Loop time of 0.0557802 on 1 procs for 28 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 = -668.115575323 -668.118492279 -668.118492279 Force two-norm initial, final = 0.417388 0.0676335 Force max component initial, final = 0.371566 0.0464817 Final line search alpha, max atom move = 1.90735e-06 8.86568e-08 Iterations, force evaluations = 28 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042674 | 0.042674 | 0.042674 | 0.0 | 76.50 Neigh | 0.0068874 | 0.0068874 | 0.0068874 | 0.0 | 12.35 Comm | 0.0017943 | 0.0017943 | 0.0017943 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.004382 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 15 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26659 -668.14817 -668.14817 -388.00057 -242.15098 -169.12109 -752.72963 -668.14817 0 26670 -668.15054 -668.15054 23.935052 -20.954195 -14.214326 106.97368 -668.15054 0 Loop time of 0.0329978 on 1 procs for 11 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 = -668.148174498 -668.150544033 -668.150544033 Force two-norm initial, final = 0.90968 0.15547 Force max component initial, final = 0.824075 0.11713 Final line search alpha, max atom move = 3.48247e-07 4.07902e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023501 | 0.023501 | 0.023501 | 0.0 | 71.22 Neigh | 0.0060668 | 0.0060668 | 0.0060668 | 0.0 | 18.39 Comm | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.002207 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 17 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26670 -668.19786 -668.19786 -412.87784 -322.96667 -171.78145 -743.88541 -668.19786 0 26686 -668.20508 -668.20508 207.77167 196.43482 167.69207 259.18811 -668.20508 0 Loop time of 0.0352359 on 1 procs for 16 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.197863466 -668.205080143 -668.205080143 Force two-norm initial, final = 0.94516 0.41561 Force max component initial, final = 0.81419 0.283699 Final line search alpha, max atom move = 3.93499e-08 1.11635e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025464 | 0.025464 | 0.025464 | 0.0 | 72.27 Neigh | 0.0062106 | 0.0062106 | 0.0062106 | 0.0 | 17.63 Comm | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002314 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26686 -668.27737 -668.27737 -229.69473 -20.286564 3.6678251 -672.46546 -668.27737 0 26696 -668.28071 -668.28071 170.35537 173.7949 176.12049 161.1507 -668.28071 0 Loop time of 0.0260439 on 1 procs for 10 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 = -668.277372501 -668.280706513 -668.280706513 Force two-norm initial, final = 0.780828 0.351973 Force max component initial, final = 0.735673 0.192617 Final line search alpha, max atom move = 6.93252e-08 1.33532e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019202 | 0.019202 | 0.019202 | 0.0 | 73.73 Neigh | 0.0042388 | 0.0042388 | 0.0042388 | 0.0 | 16.28 Comm | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.00172 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26696 -668.36683 -668.36683 -197.35482 143.09977 14.971375 -750.13562 -668.36683 0 26700 -668.368 -668.368 -1745.8125 -2126.66 -1887.9839 -1222.7936 -668.368 0 26738 -668.3858 -668.3858 99.303436 187.02154 181.45607 -70.567304 -668.3858 0 Loop time of 0.0763042 on 1 procs for 42 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 = -668.366831314 -668.385799809 -668.385799809 Force two-norm initial, final = 0.909587 0.310773 Force max component initial, final = 0.820465 0.204427 Final line search alpha, max atom move = 1.09583e-07 2.24017e-08 Iterations, force evaluations = 42 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052372 | 0.052372 | 0.052372 | 0.0 | 68.64 Neigh | 0.015737 | 0.015737 | 0.015737 | 0.0 | 20.62 Comm | 0.0027213 | 0.0027213 | 0.0027213 | 0.0 | 3.57 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.005398 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26738 -668.49057 -668.49057 -199.03515 373.95355 23.309991 -994.369 -668.49057 0 26747 -668.49472 -668.49472 19.5743 -5.0972663 -38.806914 102.62708 -668.49472 0 Loop time of 0.0270729 on 1 procs for 9 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.490572944 -668.494724781 -668.494724781 Force two-norm initial, final = 1.18825 0.172814 Force max component initial, final = 1.08713 0.112256 Final line search alpha, max atom move = 3.6615e-07 4.11025e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018731 | 0.018731 | 0.018731 | 0.0 | 69.19 Neigh | 0.0055323 | 0.0055323 | 0.0055323 | 0.0 | 20.43 Comm | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001826 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26747 -668.59937 -668.59937 -268.58774 202.94697 -191.76621 -816.94397 -668.59937 0 26760 -668.60621 -668.60621 134.22763 160.86589 87.967703 153.84929 -668.60621 0 Loop time of 0.0360241 on 1 procs for 13 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.599366932 -668.606206522 -668.606206522 Force two-norm initial, final = 0.989642 0.316856 Force max component initial, final = 0.892989 0.175738 Final line search alpha, max atom move = 7.53415e-08 1.32404e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027216 | 0.027216 | 0.027216 | 0.0 | 75.55 Neigh | 0.0046515 | 0.0046515 | 0.0046515 | 0.0 | 12.91 Comm | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002913 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26760 -668.70795 -668.70795 -204.6024 250.17539 -60.622898 -803.35968 -668.70795 0 26780 -668.72 -668.72 368.4404 317.1371 306.37511 481.80899 -668.72 0 Loop time of 0.0461929 on 1 procs for 20 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.707946855 -668.719999854 -668.719999854 Force two-norm initial, final = 0.970735 0.750242 Force max component initial, final = 0.877898 0.526695 Final line search alpha, max atom move = 1.54094e-08 8.11605e-09 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03318 | 0.03318 | 0.03318 | 0.0 | 71.83 Neigh | 0.0078373 | 0.0078373 | 0.0078373 | 0.0 | 16.97 Comm | 0.0016203 | 0.0016203 | 0.0016203 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.09 Other | | 0.003512 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 23 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26780 -668.8225 -668.8225 -63.463273 211.06994 169.67334 -571.1331 -668.8225 0 26782 -668.82264 -668.82264 241.67656 278.56852 260.77774 185.68343 -668.82264 0 Loop time of 0.0213859 on 1 procs for 2 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 = -668.822503476 -668.822638572 -668.822638572 Force two-norm initial, final = 0.724411 0.513359 Force max component initial, final = 0.623866 0.304214 Final line search alpha, max atom move = 2.38215e-08 7.24684e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018225 | 0.018225 | 0.018225 | 0.0 | 85.22 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 3.46 Comm | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001796 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26782 -668.90659 -668.90659 -255.04703 -52.629549 110.34111 -822.85264 -668.90659 0 26800 -668.92763 -668.92763 461.72138 571.09928 59.255521 754.80933 -668.92763 0 26808 -668.93298 -668.93298 137.25615 90.086194 223.0026 98.679651 -668.93298 0 Loop time of 0.0928431 on 1 procs for 26 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.906588201 -668.932975027 -668.932975027 Force two-norm initial, final = 1.01731 0.329408 Force max component initial, final = 0.898723 0.243456 Final line search alpha, max atom move = 7.83447e-08 1.90735e-08 Iterations, force evaluations = 26 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069587 | 0.069587 | 0.069587 | 0.0 | 74.95 Neigh | 0.0075161 | 0.0075161 | 0.0075161 | 0.0 | 8.10 Comm | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 1.73 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.05 Other | | 0.01407 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26808 -669.01451 -669.01451 -422.53056 -427.55231 94.336546 -934.37591 -669.01451 0 26821 -669.02091 -669.02091 29.086601 269.87676 33.619915 -216.23687 -669.02091 0 Loop time of 0.0480959 on 1 procs for 13 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.014508944 -669.020906492 -669.020906492 Force two-norm initial, final = 1.17067 0.437266 Force max component initial, final = 1.02017 0.294653 Final line search alpha, max atom move = 6.47319e-08 1.90735e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027869 | 0.027869 | 0.027869 | 0.0 | 57.95 Neigh | 0.0049932 | 0.0049932 | 0.0049932 | 0.0 | 10.38 Comm | 0.012495 | 0.012495 | 0.012495 | 0.0 | 25.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.06 Other | | 0.002708 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26821 -669.08475 -669.08475 -502.52853 -347.38382 -64.02734 -1096.1744 -669.08475 0 26868 -669.12262 -669.12262 140.48451 131.58209 318.34362 -28.472176 -669.12262 0 Loop time of 0.086551 on 1 procs for 47 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 = -669.084752144 -669.122621655 -669.122621655 Force two-norm initial, final = 1.2931 0.425991 Force max component initial, final = 1.19655 0.347316 Final line search alpha, max atom move = 4.06967e-08 1.41346e-08 Iterations, force evaluations = 47 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057539 | 0.057539 | 0.057539 | 0.0 | 66.48 Neigh | 0.019308 | 0.019308 | 0.019308 | 0.0 | 22.31 Comm | 0.003273 | 0.003273 | 0.003273 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.10 Other | | 0.006346 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26868 -669.16951 -669.16951 -246.43242 -424.87549 319.90264 -634.3244 -669.16951 0 26883 -669.17423 -669.17423 645.99 611.29798 1122.8772 203.79478 -669.17423 0 Loop time of 0.034308 on 1 procs for 15 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 = -669.169514175 -669.174228426 -669.174228426 Force two-norm initial, final = 0.937146 1.41489 Force max component initial, final = 0.692136 1.22485 Final line search alpha, max atom move = 5.47203e-09 6.7024e-09 Iterations, force evaluations = 15 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027789 | 0.027789 | 0.027789 | 0.0 | 81.00 Neigh | 0.002697 | 0.002697 | 0.002697 | 0.0 | 7.86 Comm | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.002702 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26883 -669.18937 -669.18937 472.79824 231.25086 1215.4618 -28.317936 -669.18937 0 26892 -669.19111 -669.19111 421.56277 730.50845 465.7166 68.463258 -669.19111 0 Loop time of 0.0282321 on 1 procs for 9 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.189366195 -669.191114008 -669.191114008 Force two-norm initial, final = 1.35381 0.953785 Force max component initial, final = 1.32578 0.79715 Final line search alpha, max atom move = 9.3685e-09 7.46809e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021736 | 0.021736 | 0.021736 | 0.0 | 76.99 Neigh | 0.0032804 | 0.0032804 | 0.0032804 | 0.0 | 11.62 Comm | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002265 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26892 -669.17445 -669.17445 499.98172 623.53318 656.34214 220.06984 -669.17445 0 26894 -669.17446 -669.17446 476.98631 599.41096 631.98723 199.56075 -669.17446 0 Loop time of 0.0228691 on 1 procs for 2 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 = -669.174450033 -669.174455177 -669.174455177 Force two-norm initial, final = 1.02549 0.984364 Force max component initial, final = 0.715924 0.689362 Final line search alpha, max atom move = 6.91708e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020074 | 0.020074 | 0.020074 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.13 Other | | 0.002105 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26894 -669.13309 -669.13309 777.09418 753.53684 907.34285 670.40286 -669.13309 0 26895 -669.13309 -669.13309 777.09418 753.53684 907.34285 670.40286 -669.13309 0 Loop time of 0.0163631 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 = -669.133091706 -669.133091706 -669.133091706 Force two-norm initial, final = 1.5015 1.5015 Force max component initial, final = 0.989719 0.989719 Final line search alpha, max atom move = 4.81791e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01409 | 0.01409 | 0.01409 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.00182 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26895 -669.07755 -669.07755 1192.5958 1005.0103 1233.3435 1339.4336 -669.07755 0 26897 -669.07761 -669.07761 514.40527 342.7364 548.86761 651.6118 -669.07761 0 Loop time of 0.019083 on 1 procs for 2 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 = -669.077553299 -669.077609693 -669.077609693 Force two-norm initial, final = 2.30769 1.08772 Force max component initial, final = 1.46104 0.710878 Final line search alpha, max atom move = 6.70772e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015649 | 0.015649 | 0.015649 | 0.0 | 82.00 Neigh | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 7.60 Comm | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001408 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26897 -669.11303 -669.11303 336.79227 318.77058 382.90405 308.70218 -669.11303 0 26898 -669.11303 -669.11303 336.79227 318.77058 382.90405 308.70218 -669.11303 0 Loop time of 0.0206161 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 = -669.113031629 -669.113031629 -669.113031629 Force two-norm initial, final = 0.717377 0.717377 Force max component initial, final = 0.417769 0.417769 Final line search alpha, max atom move = 2.28278e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017185 | 0.017185 | 0.017185 | 0.0 | 83.36 Neigh | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 5.05 Comm | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001769 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26898 -669.05451 -669.05451 777.09272 521.03025 749.74275 1060.5051 -669.05451 0 26900 -669.05453 -669.05453 268.44376 40.176259 241.94979 523.20522 -669.05453 0 Loop time of 0.0187731 on 1 procs for 2 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 = -669.05450882 -669.054532104 -669.054532104 Force two-norm initial, final = 1.60687 0.805339 Force max component initial, final = 1.15707 0.570902 Final line search alpha, max atom move = 1.67047e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015521 | 0.015521 | 0.015521 | 0.0 | 82.68 Neigh | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 7.46 Comm | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.0013 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26900 -668.99781 -668.99781 649.37798 95.983937 570.76564 1281.3844 -668.99781 0 26901 -668.99781 -668.99781 649.37798 95.983937 570.76564 1281.3844 -668.99781 0 Loop time of 0.0173528 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 = -668.997805555 -668.997805555 -668.997805555 Force two-norm initial, final = 1.67131 1.67131 Force max component initial, final = 1.39831 1.39831 Final line search alpha, max atom move = 3.41009e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014829 | 0.014829 | 0.014829 | 0.0 | 85.46 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 3.95 Comm | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001318 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26901 -668.94754 -668.94754 965.28969 50.966947 835.50226 2009.3999 -668.94754 0 26936 -668.98337 -668.98337 154.47613 161.42081 161.46436 140.54323 -668.98337 0 Loop time of 0.0631859 on 1 procs for 35 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 = -668.947535965 -668.983370866 -668.983370866 Force two-norm initial, final = 2.5068 0.334563 Force max component initial, final = 2.19276 0.176315 Final line search alpha, max atom move = 7.19353e-08 1.26833e-08 Iterations, force evaluations = 35 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041045 | 0.041045 | 0.041045 | 0.0 | 64.96 Neigh | 0.01563 | 0.01563 | 0.01563 | 0.0 | 24.74 Comm | 0.0024071 | 0.0024071 | 0.0024071 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.09 Other | | 0.004044 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 41 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26936 -668.95413 -668.95413 435.79853 138.38217 350.31662 818.69681 -668.95413 0 26937 -668.95413 -668.95413 435.79853 138.38217 350.31662 818.69681 -668.95413 0 Loop time of 0.0157151 on 1 procs for 1 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954134691 -668.954134691 -668.954134691 Force two-norm initial, final = 1.00883 1.00883 Force max component initial, final = 0.893814 0.893814 Final line search alpha, max atom move = 1.06697e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013434 | 0.013434 | 0.013434 | 0.0 | 85.48 Neigh | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 4.24 Comm | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.07 Other | | 0.001162 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26937 -668.93541 -668.93541 663.03211 130.77084 453.88582 1404.4397 -668.93541 0 26967 -668.94259 -668.94259 347.98598 368.60244 100.71922 574.63626 -668.94259 0 Loop time of 0.0942452 on 1 procs for 30 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.935412865 -668.942589985 -668.942589985 Force two-norm initial, final = 1.64238 0.75529 Force max component initial, final = 1.5333 0.627195 Final line search alpha, max atom move = 1.09453e-08 6.86484e-09 Iterations, force evaluations = 30 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070578 | 0.070578 | 0.070578 | 0.0 | 74.89 Neigh | 0.017148 | 0.017148 | 0.017148 | 0.0 | 18.20 Comm | 0.0024552 | 0.0024552 | 0.0024552 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.05 Other | | 0.004016 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 42 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26967 -668.93808 -668.93808 514.86715 407.51843 116.98521 1020.0978 -668.93808 0 26979 -668.93932 -668.93932 139.80166 195.97753 203.9771 19.450343 -668.93932 0 Loop time of 0.0380502 on 1 procs for 12 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.938075244 -668.939317759 -668.939317759 Force two-norm initial, final = 1.20921 0.322641 Force max component initial, final = 1.11392 0.222849 Final line search alpha, max atom move = 6.99873e-08 1.55966e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021255 | 0.021255 | 0.021255 | 0.0 | 55.86 Neigh | 0.0062597 | 0.0062597 | 0.0062597 | 0.0 | 16.45 Comm | 0.0085192 | 0.0085192 | 0.0085192 | 0.0 | 22.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Other | | 0.001994 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26979 -668.94656 -668.94656 234.49297 262.88695 131.45942 309.13256 -668.94656 0 26980 -668.94656 -668.94656 234.49297 262.88695 131.45942 309.13256 -668.94656 0 Loop time of 0.021522 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 = -668.946560931 -668.946560931 -668.946560931 Force two-norm initial, final = 0.474003 0.474003 Force max component initial, final = 0.337627 0.337627 Final line search alpha, max atom move = 2.82464e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018211 | 0.018211 | 0.018211 | 0.0 | 84.62 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 3.31 Comm | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001946 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26980 -668.96331 -668.96331 248.49829 322.62191 -26.044881 448.91783 -668.96331 0 26983 -668.96333 -668.96333 26.912488 41.318576 22.951929 16.466959 -668.96333 0 Loop time of 0.02406 on 1 procs for 3 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.963309733 -668.963328967 -668.963328967 Force two-norm initial, final = 0.614373 0.121558 Force max component initial, final = 0.490297 0.0451272 Final line search alpha, max atom move = 7.55964e-07 3.41145e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019731 | 0.019731 | 0.019731 | 0.0 | 82.01 Neigh | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 4.66 Comm | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.002483 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26983 -668.98759 -668.98759 -55.932544 35.501984 -204.06105 0.76143674 -668.98759 0 26992 -668.9887 -668.9887 27.2667 31.219539 37.519088 13.061473 -668.9887 0 Loop time of 0.028693 on 1 procs for 9 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 = -668.987593943 -668.988695071 -668.988695071 Force two-norm initial, final = 0.279048 0.0827694 Force max component initial, final = 0.222889 0.0409835 Final line search alpha, max atom move = 1.06392e-06 4.36031e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024625 | 0.024625 | 0.024625 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.003259 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26992 -669.01861 -669.01861 -172.20671 -113.64046 -244.69174 -158.28794 -669.01861 0 26999 -669.01916 -669.01916 27.015408 -110.32032 120.42101 70.945528 -669.01916 0 Loop time of 0.0197911 on 1 procs for 7 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 = -669.018607439 -669.0191567 -669.0191567 Force two-norm initial, final = 0.357194 0.20154 Force max component initial, final = 0.267256 0.131533 Final line search alpha, max atom move = 2.90019e-07 3.8147e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017529 | 0.017529 | 0.017529 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.00167 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26999 -669.05138 -669.05138 -286.34457 -436.1909 -189.62596 -233.21687 -669.05138 0 27000 -669.05142 -669.05142 29.791846 -92.80406 111.95069 70.228914 -669.05142 0 27001 -669.05142 -669.05142 29.791846 -92.80406 111.95069 70.228914 -669.05142 0 Loop time of 0.0154321 on 1 procs for 2 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.051375922 -669.051423078 -669.051423078 Force two-norm initial, final = 0.589628 0.210245 Force max component initial, final = 0.476374 0.122253 Final line search alpha, max atom move = 2.73736e-07 3.3465e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013791 | 0.013791 | 0.013791 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 2.69 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001199 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27001 -669.0804 -669.0804 -324.47206 -517.35661 -172.68245 -283.37712 -669.0804 0 27019 -669.08331 -669.08331 125.79788 33.304096 249.47286 94.616685 -669.08331 0 Loop time of 0.0400271 on 1 procs for 18 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.080404109 -669.083312721 -669.083312721 Force two-norm initial, final = 0.715341 0.294639 Force max component initial, final = 0.564953 0.272378 Final line search alpha, max atom move = 8.02755e-08 2.18653e-08 Iterations, force evaluations = 18 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032034 | 0.032034 | 0.032034 | 0.0 | 80.03 Neigh | 0.0034845 | 0.0034845 | 0.0034845 | 0.0 | 8.71 Comm | 0.00123 | 0.00123 | 0.00123 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.12 Other | | 0.003232 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27019 -669.10542 -669.10542 -125.17748 -241.25312 30.54335 -164.82268 -669.10542 0 27023 -669.10549 -669.10549 84.029753 153.94451 -12.20578 110.35053 -669.10549 0 Loop time of 0.0204091 on 1 procs for 4 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.105420294 -669.10549232 -669.10549232 Force two-norm initial, final = 0.339346 0.233944 Force max component initial, final = 0.263398 0.16809 Final line search alpha, max atom move = 1.90048e-07 3.19451e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018008 | 0.018008 | 0.018008 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001786 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27023 -669.11031 -669.11031 61.161151 219.43701 -108.08776 72.134201 -669.11031 0 27024 -669.11031 -669.11031 61.161151 219.43701 -108.08776 72.134201 -669.11031 0 Loop time of 0.0174282 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 = -669.110308681 -669.110308681 -669.110308681 Force two-norm initial, final = 0.304139 0.304139 Force max component initial, final = 0.239561 0.239561 Final line search alpha, max atom move = 7.96186e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015341 | 0.015341 | 0.015341 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.13 Other | | 0.001575 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27024 -669.09163 -669.09163 282.51393 630.02565 -79.092101 296.60824 -669.09163 0 27030 -669.09182 -669.09182 244.56546 120.0252 331.14193 282.52926 -669.09182 0 Loop time of 0.0201421 on 1 procs for 6 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 = -669.091630135 -669.091819095 -669.091819095 Force two-norm initial, final = 0.766258 0.493718 Force max component initial, final = 0.687803 0.361634 Final line search alpha, max atom move = 4.32285e-08 1.56329e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016677 | 0.016677 | 0.016677 | 0.0 | 82.80 Neigh | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 6.72 Comm | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001507 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27030 -669.04662 -669.04662 627.38493 709.00132 445.63519 727.51827 -669.04662 0 27032 -669.04664 -669.04664 -8.6568644 57.168019 -163.18325 80.044636 -669.04664 0 Loop time of 0.0320451 on 1 procs for 2 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.046623246 -669.046636234 -669.046636234 Force two-norm initial, final = 1.2214 0.261995 Force max component initial, final = 0.794245 0.178181 Final line search alpha, max atom move = 1.09516e-07 1.95138e-08 Iterations, force evaluations = 2 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029248 | 0.029248 | 0.029248 | 0.0 | 91.27 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 2.21 Comm | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.05 Other | | 0.001519 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27032 -668.97522 -668.97522 432.16534 627.3917 -8.7145504 677.81887 -668.97522 0 27033 -668.97522 -668.97522 432.16534 627.3917 -8.7145504 677.81887 -668.97522 0 Loop time of 0.033715 on 1 procs for 1 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.975218137 -668.975218137 -668.975218137 Force two-norm initial, final = 1.08257 1.08257 Force max component initial, final = 0.740157 0.740157 Final line search alpha, max atom move = 6.44238e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030675 | 0.030675 | 0.030675 | 0.0 | 90.98 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 2.16 Comm | 0.000561 | 0.000561 | 0.000561 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.001727 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27033 -668.87915 -668.87915 853.55278 1041.8073 146.45519 1372.3959 -668.87915 0 27044 -668.896 -668.896 149.23347 -70.070889 332.44557 185.32572 -668.896 0 Loop time of 0.0359712 on 1 procs for 11 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.879146056 -668.895995315 -668.895995315 Force two-norm initial, final = 2.00485 0.470868 Force max component initial, final = 1.49861 0.363297 Final line search alpha, max atom move = 3.19896e-08 1.16217e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02857 | 0.02857 | 0.02857 | 0.0 | 79.43 Neigh | 0.003474 | 0.003474 | 0.003474 | 0.0 | 9.66 Comm | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002797 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27044 -668.79373 -668.79373 508.43939 130.5467 498.43763 896.33384 -668.79373 0 27045 -668.79373 -668.79373 508.43939 130.5467 498.43763 896.33384 -668.79373 0 Loop time of 0.0238471 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 = -668.793727182 -668.793727182 -668.793727182 Force two-norm initial, final = 1.17124 1.17124 Force max component initial, final = 0.979113 0.979113 Final line search alpha, max atom move = 4.87009e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01985 | 0.01985 | 0.01985 | 0.0 | 83.24 Neigh | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 4.77 Comm | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002147 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27045 -668.67258 -668.67258 796.27537 109.15616 642.85481 1636.8152 -668.67258 0 27081 -668.69831 -668.69831 204.63921 173.57858 202.54461 237.79443 -668.69831 0 Loop time of 0.0606172 on 1 procs for 36 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 = -668.672583477 -668.698306975 -668.698306975 Force two-norm initial, final = 2.01079 0.397268 Force max component initial, final = 1.78798 0.259699 Final line search alpha, max atom move = 5.01141e-08 1.30146e-08 Iterations, force evaluations = 36 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041092 | 0.041092 | 0.041092 | 0.0 | 67.79 Neigh | 0.013081 | 0.013081 | 0.013081 | 0.0 | 21.58 Comm | 0.0022149 | 0.0022149 | 0.0022149 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.07 Other | | 0.004185 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27081 -668.57982 -668.57982 435.89934 -18.656341 360.98677 965.36758 -668.57982 0 27085 -668.57999 -668.57999 144.92149 172.95116 171.11964 90.693681 -668.57999 0 Loop time of 0.0247471 on 1 procs for 4 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 = -668.579815913 -668.579993531 -668.579993531 Force two-norm initial, final = 1.17301 0.42945 Force max component initial, final = 1.05495 0.18908 Final line search alpha, max atom move = 5.04376e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019333 | 0.019333 | 0.019333 | 0.0 | 78.12 Neigh | 0.0027578 | 0.0027578 | 0.0027578 | 0.0 | 11.14 Comm | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.001856 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27085 -668.45045 -668.45045 342.81071 -126.52707 318.49105 836.46816 -668.45045 0 27100 -668.46621 -668.46621 -673.11257 -612.78439 -571.4793 -835.07403 -668.46621 0 27134 -668.47109 -668.47109 150.12211 169.25262 42.429907 238.68382 -668.47109 0 Loop time of 0.07072 on 1 procs for 49 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 = -668.450449194 -668.471086286 -668.471086286 Force two-norm initial, final = 1.16902 0.33678 Force max component initial, final = 0.914196 0.260858 Final line search alpha, max atom move = 7.31183e-08 1.90735e-08 Iterations, force evaluations = 49 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052705 | 0.052705 | 0.052705 | 0.0 | 74.53 Neigh | 0.010613 | 0.010613 | 0.010613 | 0.0 | 15.01 Comm | 0.0024085 | 0.0024085 | 0.0024085 | 0.0 | 3.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.09 Other | | 0.004915 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27134 -668.35308 -668.35308 366.9141 -66.629584 183.22763 984.14426 -668.35308 0 27145 -668.35652 -668.35652 -7.9076459 -56.164532 -24.985659 57.427254 -668.35652 0 Loop time of 0.043206 on 1 procs for 11 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.353076654 -668.356521652 -668.356521652 Force two-norm initial, final = 1.13111 0.17476 Force max component initial, final = 1.07587 0.0627683 Final line search alpha, max atom move = 2.71347e-07 1.7032e-08 Iterations, force evaluations = 11 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029014 | 0.029014 | 0.029014 | 0.0 | 67.15 Neigh | 0.0095508 | 0.0095508 | 0.0095508 | 0.0 | 22.11 Comm | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.003083 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27145 -668.24917 -668.24917 291.07154 -88.401393 108.42405 853.19196 -668.24917 0 27148 -668.24929 -668.24929 233.38265 187.04385 218.69175 294.41234 -668.24929 0 Loop time of 0.0217011 on 1 procs for 3 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 = -668.249169248 -668.249291201 -668.249291201 Force two-norm initial, final = 0.980785 0.519461 Force max component initial, final = 0.932933 0.321828 Final line search alpha, max atom move = 3.08119e-08 9.91611e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017226 | 0.017226 | 0.017226 | 0.0 | 79.38 Neigh | 0.0021589 | 0.0021589 | 0.0021589 | 0.0 | 9.95 Comm | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.07 Other | | 0.001638 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27148 -668.15283 -668.15283 623.59982 370.61079 354.00976 1146.1789 -668.15283 0 27192 -668.18363 -668.18363 57.617463 14.776018 54.317852 103.75852 -668.18363 0 Loop time of 0.0850871 on 1 procs for 44 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 = -668.152831697 -668.183629428 -668.183629428 Force two-norm initial, final = 1.47868 0.211722 Force max component initial, final = 1.25334 0.113457 Final line search alpha, max atom move = 2.19738e-07 2.49307e-08 Iterations, force evaluations = 44 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050131 | 0.050131 | 0.050131 | 0.0 | 58.92 Neigh | 0.026213 | 0.026213 | 0.026213 | 0.0 | 30.81 Comm | 0.0032985 | 0.0032985 | 0.0032985 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.07 Other | | 0.005387 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 56 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27192 -668.1226 -668.1226 490.17341 336.81032 181.86776 951.84216 -668.1226 0 27200 -668.12917 -668.12917 553.27058 524.66588 366.7696 768.37626 -668.12917 0 27201 -668.12917 -668.12917 553.27058 524.66588 366.7696 768.37626 -668.12917 0 Loop time of 0.0323172 on 1 procs for 9 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.122603225 -668.129170871 -668.129170871 Force two-norm initial, final = 1.17549 1.11879 Force max component initial, final = 1.0414 0.840618 Final line search alpha, max atom move = 6.87347e-09 5.77796e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023236 | 0.023236 | 0.023236 | 0.0 | 71.90 Neigh | 0.0056379 | 0.0056379 | 0.0056379 | 0.0 | 17.45 Comm | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 3.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.00228 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27201 -668.09352 -668.09352 942.93091 844.01503 480.75758 1504.0201 -668.09352 0 27226 -668.10114 -668.10114 44.468778 -42.700503 -6.4673566 182.57419 -668.10114 0 Loop time of 0.062866 on 1 procs for 25 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 = -668.093523391 -668.101140176 -668.101140176 Force two-norm initial, final = 1.97105 0.233553 Force max component initial, final = 1.64581 0.19977 Final line search alpha, max atom move = 1.90954e-07 3.8147e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043872 | 0.043872 | 0.043872 | 0.0 | 69.79 Neigh | 0.013818 | 0.013818 | 0.013818 | 0.0 | 21.98 Comm | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.06 Other | | 0.003183 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 32 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27226 -668.08252 -668.08252 357.90252 226.55234 83.773289 763.38192 -668.08252 0 27241 -668.08629 -668.08629 40.939059 63.354044 18.900573 40.562561 -668.08629 0 Loop time of 0.0875502 on 1 procs for 15 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.082524902 -668.086292033 -668.086292033 Force two-norm initial, final = 0.903466 0.162847 Force max component initial, final = 0.835737 0.0693766 Final line search alpha, max atom move = 2.74927e-07 1.90735e-08 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0823 | 0.0823 | 0.0823 | 0.0 | 94.00 Neigh | 0.001395 | 0.001395 | 0.001395 | 0.0 | 1.59 Comm | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.05 Other | | 0.002837 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27241 -668.07854 -668.07854 239.84663 246.9742 69.824453 402.74125 -668.07854 0 27242 -668.07854 -668.07854 239.84663 246.9742 69.824453 402.74125 -668.07854 0 Loop time of 0.0161779 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 = -668.078544553 -668.078544553 -668.078544553 Force two-norm initial, final = 0.565149 0.565149 Force max component initial, final = 0.441005 0.441005 Final line search alpha, max atom move = 2.1625e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013626 | 0.013626 | 0.013626 | 0.0 | 84.22 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 4.92 Comm | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001278 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27242 -668.07671 -668.07671 298.4329 315.93781 71.703809 507.65708 -668.07671 0 27243 -668.07671 -668.07671 298.4329 315.93781 71.703809 507.65708 -668.07671 0 Loop time of 0.0295389 on 1 procs for 1 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.076714923 -668.076714923 -668.076714923 Force two-norm initial, final = 0.701661 0.701661 Force max component initial, final = 0.555889 0.555889 Final line search alpha, max atom move = 1.71559e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026986 | 0.026986 | 0.026986 | 0.0 | 91.36 Neigh | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 2.29 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.001327 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27243 -668.08001 -668.08001 203.13363 253.87247 19.275224 336.25319 -668.08001 0 27245 -668.08001 -668.08001 196.26893 246.65551 13.384903 328.76639 -668.08001 0 Loop time of 0.0478921 on 1 procs for 2 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.080009536 -668.080010468 -668.080010468 Force two-norm initial, final = 0.502677 0.492095 Force max component initial, final = 0.3682 0.360002 Final line search alpha, max atom move = 2.64908e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032236 | 0.032236 | 0.032236 | 0.0 | 67.31 Neigh | 0.013643 | 0.013643 | 0.013643 | 0.0 | 28.49 Comm | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.001416 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27245 -668.08925 -668.08925 -32.910059 74.673373 -83.988638 -89.414912 -668.08925 0 27261 -668.09114 -668.09114 91.007881 21.782981 92.235345 159.00532 -668.09114 0 Loop time of 0.078208 on 1 procs for 16 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.089246227 -668.091135028 -668.091135028 Force two-norm initial, final = 0.199417 0.255699 Force max component initial, final = 0.0979103 0.174122 Final line search alpha, max atom move = 1.23013e-07 2.14193e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052142 | 0.052142 | 0.052142 | 0.0 | 66.67 Neigh | 0.0063264 | 0.0063264 | 0.0063264 | 0.0 | 8.09 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 21.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.002891 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27261 -668.10794 -668.10794 -234.51473 -221.45126 -35.242382 -446.85054 -668.10794 0 27300 -668.11065 -668.11065 -465.86207 -570.67922 -270.90453 -556.00246 -668.11065 0 27308 -668.11178 -668.11178 -74.123713 -117.34405 -217.77064 112.74354 -668.11178 0 Loop time of 0.145102 on 1 procs for 47 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.107942406 -668.111782009 -668.111782009 Force two-norm initial, final = 0.577266 0.301556 Force max component initial, final = 0.489292 0.238369 Final line search alpha, max atom move = 1.00402e-07 2.39327e-08 Iterations, force evaluations = 47 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10504 | 0.10504 | 0.10504 | 0.0 | 72.39 Neigh | 0.031646 | 0.031646 | 0.031646 | 0.0 | 21.81 Comm | 0.0028365 | 0.0028365 | 0.0028365 | 0.0 | 1.95 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.06 Other | | 0.005462 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27308 -668.14237 -668.14237 -474.61878 -410.26267 -365.34242 -648.25126 -668.14237 0 27315 -668.14446 -668.14446 131.36345 154.53555 72.011384 167.54342 -668.14446 0 Loop time of 0.0704138 on 1 procs for 7 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.142372895 -668.144456181 -668.144456181 Force two-norm initial, final = 0.951284 0.276409 Force max component initial, final = 0.709717 0.183421 Final line search alpha, max atom move = 1.03987e-07 1.90735e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047817 | 0.047817 | 0.047817 | 0.0 | 67.91 Neigh | 0.019716 | 0.019716 | 0.019716 | 0.0 | 28.00 Comm | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.04 Other | | 0.00196 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27315 -668.19284 -668.19284 -314.70656 -149.65861 -87.217205 -707.24387 -668.19284 0 27328 -668.1977 -668.1977 108.13623 249.15897 159.79718 -84.54747 -668.1977 0 Loop time of 0.0556791 on 1 procs for 13 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.192838588 -668.197703808 -668.197703808 Force two-norm initial, final = 0.840893 0.369427 Force max component initial, final = 0.774068 0.272634 Final line search alpha, max atom move = 6.99601e-08 1.90735e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039508 | 0.039508 | 0.039508 | 0.0 | 70.96 Neigh | 0.011894 | 0.011894 | 0.011894 | 0.0 | 21.36 Comm | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.06 Other | | 0.002838 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27328 -668.26877 -668.26877 -332.52596 34.543664 -5.5527027 -1026.5688 -668.26877 0 27336 -668.27534 -668.27534 38.099595 25.952056 -55.90558 144.25231 -668.27534 0 Loop time of 0.0288031 on 1 procs for 8 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.268772577 -668.275338736 -668.275338736 Force two-norm initial, final = 1.15381 0.240152 Force max component initial, final = 1.1232 0.157894 Final line search alpha, max atom move = 1.52972e-07 2.41534e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020559 | 0.020559 | 0.020559 | 0.0 | 71.38 Neigh | 0.0052018 | 0.0052018 | 0.0052018 | 0.0 | 18.06 Comm | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.002017 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27336 -668.36459 -668.36459 -333.67824 18.543051 -225.69714 -793.88063 -668.36459 0 27347 -668.37295 -668.37295 -23.096627 -185.80457 -59.05265 175.56734 -668.37295 0 Loop time of 0.034493 on 1 procs for 11 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 = -668.364586173 -668.372949531 -668.372949531 Force two-norm initial, final = 0.949025 0.362042 Force max component initial, final = 0.868348 0.203102 Final line search alpha, max atom move = 6.0408e-08 1.2269e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026027 | 0.026027 | 0.026027 | 0.0 | 75.46 Neigh | 0.0047359 | 0.0047359 | 0.0047359 | 0.0 | 13.73 Comm | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002578 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27347 -668.47477 -668.47477 -331.5771 -4.2647048 -237.57005 -752.89654 -668.47477 0 27389 -668.49251 -668.49251 107.67025 160.00011 -41.168867 204.17952 -668.49251 0 Loop time of 0.0693409 on 1 procs for 42 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.474768736 -668.49250947 -668.49250947 Force two-norm initial, final = 0.90335 0.307757 Force max component initial, final = 0.823265 0.223331 Final line search alpha, max atom move = 7.91912e-08 1.76859e-08 Iterations, force evaluations = 42 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045586 | 0.045586 | 0.045586 | 0.0 | 65.74 Neigh | 0.016418 | 0.016418 | 0.016418 | 0.0 | 23.68 Comm | 0.0026169 | 0.0026169 | 0.0026169 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.09 Other | | 0.00466 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27389 -668.60339 -668.60339 -212.30179 371.84851 -224.41186 -784.34204 -668.60339 0 27400 -668.60758 -668.60758 -356.25072 -424.6313 -499.94333 -144.17753 -668.60758 0 27418 -668.60937 -668.60937 52.382382 102.78455 118.01472 -63.652119 -668.60937 0 Loop time of 0.063678 on 1 procs for 29 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.603389189 -668.609372972 -668.609372972 Force two-norm initial, final = 1.02647 0.202196 Force max component initial, final = 0.857262 0.128981 Final line search alpha, max atom move = 1.67924e-07 2.1659e-08 Iterations, force evaluations = 29 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03941 | 0.03941 | 0.03941 | 0.0 | 61.89 Neigh | 0.0175 | 0.0175 | 0.0175 | 0.0 | 27.48 Comm | 0.002553 | 0.002553 | 0.002553 | 0.0 | 4.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.05 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.06 Other | | 0.004146 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 43 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27418 -668.71759 -668.71759 -329.99521 184.88402 -71.236753 -1103.6329 -668.71759 0 27429 -668.72133 -668.72133 89.256302 85.142399 64.207427 118.41908 -668.72133 0 Loop time of 0.041676 on 1 procs for 11 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 = -668.717588199 -668.721330761 -668.721330761 Force two-norm initial, final = 1.25876 0.231066 Force max component initial, final = 1.20597 0.129454 Final line search alpha, max atom move = 1.47338e-07 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02894 | 0.02894 | 0.02894 | 0.0 | 69.44 Neigh | 0.0077722 | 0.0077722 | 0.0077722 | 0.0 | 18.65 Comm | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003427 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27429 -668.81854 -668.81854 -372.97154 -40.161685 -138.12711 -940.62584 -668.81854 0 27440 -668.82868 -668.82868 215.90137 163.64889 384.5949 99.460313 -668.82868 0 Loop time of 0.0359859 on 1 procs for 11 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 = -668.818538503 -668.82867623 -668.82867623 Force two-norm initial, final = 1.12175 0.516609 Force max component initial, final = 1.02763 0.420076 Final line search alpha, max atom move = 3.12894e-08 1.31439e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023053 | 0.023053 | 0.023053 | 0.0 | 64.06 Neigh | 0.0092258 | 0.0092258 | 0.0092258 | 0.0 | 25.64 Comm | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002327 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27440 -668.91872 -668.91872 -327.93584 -185.08596 183.60539 -982.32693 -668.91872 0 27454 -668.93808 -668.93808 346.82468 67.126102 422.71628 550.63166 -668.93808 0 Loop time of 0.0426381 on 1 procs for 14 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 = -668.918723745 -668.938082511 -668.938082511 Force two-norm initial, final = 1.17814 0.800985 Force max component initial, final = 1.07284 0.601661 Final line search alpha, max atom move = 1.11385e-08 6.7016e-09 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031897 | 0.031897 | 0.031897 | 0.0 | 74.81 Neigh | 0.0058911 | 0.0058911 | 0.0058911 | 0.0 | 13.82 Comm | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.12 Other | | 0.003436 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27454 -669.0191 -669.0191 -257.09745 -481.9815 234.01972 -523.33056 -669.0191 0 27482 -669.04116 -669.04116 171.99069 204.43608 164.42473 147.11127 -669.04116 0 Loop time of 0.0648539 on 1 procs for 28 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.019104735 -669.041158015 -669.041158015 Force two-norm initial, final = 0.958975 0.359824 Force max component initial, final = 0.571327 0.223155 Final line search alpha, max atom move = 8.54718e-08 1.90735e-08 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050934 | 0.050934 | 0.050934 | 0.0 | 78.54 Neigh | 0.0088065 | 0.0088065 | 0.0088065 | 0.0 | 13.58 Comm | 0.0016792 | 0.0016792 | 0.0016792 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.06 Other | | 0.003395 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27482 -669.11334 -669.11334 -405.20953 -447.03464 32.374816 -800.96876 -669.11334 0 27500 -669.12049 -669.12049 1103.0204 1334.7588 1570.6914 403.61115 -669.12049 0 27516 -669.13224 -669.13224 157.76095 233.87688 75.65786 163.74812 -669.13224 0 Loop time of 0.104864 on 1 procs for 34 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.113338038 -669.132244119 -669.132244119 Force two-norm initial, final = 1.04214 0.349045 Force max component initial, final = 0.87417 0.2552 Final line search alpha, max atom move = 7.47395e-08 1.90735e-08 Iterations, force evaluations = 34 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058814 | 0.058814 | 0.058814 | 0.0 | 56.09 Neigh | 0.023341 | 0.023341 | 0.023341 | 0.0 | 22.26 Comm | 0.0061991 | 0.0061991 | 0.0061991 | 0.0 | 5.91 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.04 Other | | 0.01645 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 21 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27516 -669.18454 -669.18454 -267.8008 -361.93791 46.813507 -488.27801 -669.18454 0 27518 -669.18463 -669.18463 153.65116 82.197566 388.15046 -9.3945573 -669.18463 0 Loop time of 0.0358799 on 1 procs for 2 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.184541236 -669.184634053 -669.184634053 Force two-norm initial, final = 0.691684 0.472682 Force max component initial, final = 0.532743 0.42343 Final line search alpha, max atom move = 4.29268e-08 1.81765e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033573 | 0.033573 | 0.033573 | 0.0 | 93.57 Neigh | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 1.84 Comm | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Other | | 0.001189 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27518 -669.20295 -669.20295 -39.785509 -305.1209 458.79754 -273.03316 -669.20295 0 27520 -669.20312 -669.20312 217.05558 215.81769 179.56715 255.78191 -669.20312 0 Loop time of 0.028373 on 1 procs for 2 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.20295389 -669.203124078 -669.203124078 Force two-norm initial, final = 0.714659 0.481 Force max component initial, final = 0.500502 0.279066 Final line search alpha, max atom move = 4.47997e-08 1.25021e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026105 | 0.026105 | 0.026105 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.001724 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27520 -669.1904 -669.1904 311.70518 162.90972 371.27628 400.92953 -669.1904 0 27521 -669.1904 -669.1904 311.70518 162.90972 371.27628 400.92953 -669.1904 0 Loop time of 0.0470011 on 1 procs for 1 steps with 116 atoms 34.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.190400923 -669.190400923 -669.190400923 Force two-norm initial, final = 0.656183 0.656183 Force max component initial, final = 0.437333 0.437333 Final line search alpha, max atom move = 2.18066e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043935 | 0.043935 | 0.043935 | 0.0 | 93.48 Neigh | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 1.89 Comm | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.001599 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27521 -669.15415 -669.15415 655.33175 402.95017 671.45804 891.58704 -669.15415 0 27522 -669.15415 -669.15415 655.33175 402.95017 671.45804 891.58704 -669.15415 0 Loop time of 0.0459349 on 1 procs for 1 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.154150464 -669.154150464 -669.154150464 Force two-norm initial, final = 1.30109 1.30109 Force max component initial, final = 0.972541 0.972541 Final line search alpha, max atom move = 4.903e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038269 | 0.038269 | 0.038269 | 0.0 | 83.31 Neigh | 0.005167 | 0.005167 | 0.005167 | 0.0 | 11.25 Comm | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.04 Other | | 0.001859 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27522 -669.10429 -669.10429 1116.5984 728.94803 1032.131 1588.7162 -669.10429 0 27531 -669.10735 -669.10735 186.08905 180.67461 196.84251 180.75002 -669.10735 0 Loop time of 0.0708232 on 1 procs for 9 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.104290253 -669.107351677 -669.107351677 Force two-norm initial, final = 2.22268 0.396991 Force max component initial, final = 1.73297 0.214792 Final line search alpha, max atom move = 4.89948e-08 1.05237e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041838 | 0.041838 | 0.041838 | 0.0 | 59.07 Neigh | 0.013224 | 0.013224 | 0.013224 | 0.0 | 18.67 Comm | 0.0056155 | 0.0056155 | 0.0056155 | 0.0 | 7.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.01011 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27531 -669.12615 -669.12615 71.371874 166.65295 70.320213 -22.857537 -669.12615 0 27532 -669.12615 -669.12615 71.371874 166.65295 70.320213 -22.857537 -669.12615 0 Loop time of 0.0325391 on 1 procs for 1 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.126151494 -669.126151494 -669.126151494 Force two-norm initial, final = 0.305802 0.305802 Force max component initial, final = 0.181852 0.181852 Final line search alpha, max atom move = 1.04885e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0309 | 0.0309 | 0.0309 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Other | | 0.001218 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27532 -669.07752 -669.07752 555.33043 436.80444 456.04779 773.13907 -669.07752 0 27534 -669.07753 -669.07753 395.77304 283.1723 300.0641 604.08271 -669.07753 0 Loop time of 0.0428331 on 1 procs for 2 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.077521864 -669.077529567 -669.077529567 Force two-norm initial, final = 1.09713 0.808923 Force max component initial, final = 0.843649 0.659194 Final line search alpha, max atom move = 1.44673e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038762 | 0.038762 | 0.038762 | 0.0 | 90.50 Neigh | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 3.70 Comm | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Other | | 0.001788 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27534 -669.02993 -669.02993 806.76202 381.708 642.45501 1396.123 -669.02993 0 27539 -669.03032 -669.03032 215.52839 139.4065 169.50986 337.6688 -669.03032 0 Loop time of 0.0375791 on 1 procs for 5 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.029933745 -669.030321033 -669.030321033 Force two-norm initial, final = 1.73977 0.482558 Force max component initial, final = 1.52353 0.36842 Final line search alpha, max atom move = 2.86051e-08 1.05387e-08 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033263 | 0.033263 | 0.033263 | 0.0 | 88.52 Neigh | 0.0021222 | 0.0021222 | 0.0021222 | 0.0 | 5.65 Comm | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Other | | 0.001528 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27539 -668.98854 -668.98854 554.04594 129.22188 442.30011 1090.6158 -668.98854 0 27543 -668.98892 -668.98892 120.07343 182.94836 147.76127 29.510654 -668.98892 0 Loop time of 0.0436821 on 1 procs for 4 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.988540619 -668.988916381 -668.988916381 Force two-norm initial, final = 1.33091 0.408765 Force max component initial, final = 1.1904 0.199776 Final line search alpha, max atom move = 4.77373e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038815 | 0.038815 | 0.038815 | 0.0 | 88.86 Neigh | 0.0024369 | 0.0024369 | 0.0024369 | 0.0 | 5.58 Comm | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Other | | 0.001693 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27543 -668.95636 -668.95636 400.31453 143.98086 338.19882 718.76392 -668.95636 0 27544 -668.95636 -668.95636 400.31453 143.98086 338.19882 718.76392 -668.95636 0 Loop time of 0.042351 on 1 procs for 1 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.956360917 -668.956360917 -668.956360917 Force two-norm initial, final = 0.977295 0.977295 Force max component initial, final = 0.784653 0.784653 Final line search alpha, max atom move = 1.21541e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039308 | 0.039308 | 0.039308 | 0.0 | 92.82 Neigh | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 2.45 Comm | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.05 Other | | 0.001432 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27544 -668.93505 -668.93505 628.99229 127.9042 438.45471 1320.6179 -668.93505 0 27571 -668.95757 -668.95757 194.86664 192.0186 218.68233 173.89899 -668.95757 0 Loop time of 0.123952 on 1 procs for 27 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.935049009 -668.957568293 -668.957568293 Force two-norm initial, final = 1.60691 0.396355 Force max component initial, final = 1.44168 0.238865 Final line search alpha, max atom move = 4.55927e-08 1.08905e-08 Iterations, force evaluations = 27 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10034 | 0.10034 | 0.10034 | 0.0 | 80.95 Neigh | 0.012741 | 0.012741 | 0.012741 | 0.0 | 10.28 Comm | 0.0066223 | 0.0066223 | 0.0066223 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.04 Other | | 0.004196 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 35 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27571 -668.95355 -668.95355 360.99229 233.25538 230.75077 618.97071 -668.95355 0 27574 -668.95355 -668.95355 -163.35371 -241.28354 -246.76739 -2.0101943 -668.95355 0 Loop time of 0.0351691 on 1 procs for 3 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.953546111 -668.953548282 -668.953548282 Force two-norm initial, final = 0.782263 0.410805 Force max component initial, final = 0.675918 0.269515 Final line search alpha, max atom move = 5.72852e-08 1.54392e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030435 | 0.030435 | 0.030435 | 0.0 | 86.54 Neigh | 0.0024359 | 0.0024359 | 0.0024359 | 0.0 | 6.93 Comm | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.05 Other | | 0.001611 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27574 -668.96035 -668.96035 -64.194124 -170.26994 -326.67593 304.3635 -668.96035 0 27577 -668.96041 -668.96041 183.48198 182.78297 152.59195 215.07102 -668.96041 0 Loop time of 0.0371292 on 1 procs for 3 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.960347754 -668.960405006 -668.960405006 Force two-norm initial, final = 0.556589 0.399792 Force max component initial, final = 0.356799 0.234838 Final line search alpha, max atom move = 4.061e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032822 | 0.032822 | 0.032822 | 0.0 | 88.40 Neigh | 0.002058 | 0.002058 | 0.002058 | 0.0 | 5.54 Comm | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Other | | 0.001582 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27577 -668.97706 -668.97706 200.41742 246.75442 -14.966295 369.46412 -668.97706 0 27600 -668.98143 -668.98143 223.32333 512.03625 -48.374876 206.30861 -668.98143 0 27617 -668.98313 -668.98313 5.1224165 -9.7591804 21.764478 3.3619518 -668.98313 0 Loop time of 0.114231 on 1 procs for 40 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.977063657 -668.983130362 -668.983130362 Force two-norm initial, final = 0.53438 0.0393333 Force max component initial, final = 0.403499 0.0237765 Final line search alpha, max atom move = 7.33405e-06 1.74378e-07 Iterations, force evaluations = 40 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055617 | 0.055617 | 0.055617 | 0.0 | 48.69 Neigh | 0.021325 | 0.021325 | 0.021325 | 0.0 | 18.67 Comm | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 1.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.04 Other | | 0.03549 | | | 31.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27617 -669.00763 -669.00763 -93.646969 -27.108343 -224.07709 -29.755477 -669.00763 0 27624 -669.00769 -669.00769 5.7658891 -12.818015 31.504156 -1.3884738 -669.00769 0 Loop time of 0.060046 on 1 procs for 7 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.00763032 -669.007689037 -669.007689037 Force two-norm initial, final = 0.261884 0.0844627 Force max component initial, final = 0.244748 0.0344136 Final line search alpha, max atom move = 1.10849e-06 3.8147e-08 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056672 | 0.056672 | 0.056672 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.06 Other | | 0.002466 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27624 -669.03626 -669.03626 -219.21822 -187.57503 -274.57776 -195.50187 -669.03626 0 27631 -669.03741 -669.03741 -2.7385407 -117.61668 28.706725 80.694331 -669.03741 0 Loop time of 0.0516911 on 1 procs for 7 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.036257925 -669.037414969 -669.037414969 Force two-norm initial, final = 0.457272 0.165948 Force max component initial, final = 0.299897 0.128444 Final line search alpha, max atom move = 2.96992e-07 3.8147e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047288 | 0.047288 | 0.047288 | 0.0 | 91.48 Neigh | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 3.54 Comm | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.001811 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27631 -669.06795 -669.06795 -345.24828 -480.34322 -310.37477 -245.02686 -669.06795 0 27640 -669.06898 -669.06898 22.919138 27.363652 1.2166559 40.177106 -669.06898 0 Loop time of 0.0383241 on 1 procs for 9 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.067954568 -669.068983976 -669.068983976 Force two-norm initial, final = 0.694503 0.0786597 Force max component initial, final = 0.524588 0.0438706 Final line search alpha, max atom move = 1.13769e-06 4.99112e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018093 | 0.018093 | 0.018093 | 0.0 | 47.21 Neigh | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 5.74 Comm | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.05 Other | | 0.01726 | | | 45.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27640 -669.09743 -669.09743 -352.07047 -419.75447 -316.3847 -320.07226 -669.09743 0 27643 -669.09753 -669.09753 53.163755 190.36759 -21.411731 -9.4645969 -669.09753 0 Loop time of 0.017391 on 1 procs for 3 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 = -669.097426806 -669.09752928 -669.09752928 Force two-norm initial, final = 0.683551 0.243087 Force max component initial, final = 0.458348 0.207881 Final line search alpha, max atom move = 1.4147e-07 2.94091e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014964 | 0.014964 | 0.014964 | 0.0 | 86.05 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 4.01 Comm | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001243 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27643 -669.11575 -669.11575 -204.14644 -105.5397 -246.35377 -260.54585 -669.11575 0 27650 -669.11796 -669.11796 408.38452 231.89518 572.88363 420.37475 -669.11796 0 Loop time of 0.0222211 on 1 procs for 7 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 = -669.11575491 -669.117955862 -669.117955862 Force two-norm initial, final = 0.459793 0.820227 Force max component initial, final = 0.28446 0.625461 Final line search alpha, max atom move = 9.99621e-09 6.25224e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018559 | 0.018559 | 0.018559 | 0.0 | 83.52 Neigh | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 6.19 Comm | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001611 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27650 -669.11886 -669.11886 403.92699 323.81533 475.044 412.92164 -669.11886 0 27651 -669.11886 -669.11886 403.92699 323.81533 475.044 412.92164 -669.11886 0 Loop time of 0.0183251 on 1 procs for 1 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.118864245 -669.118864245 -669.118864245 Force two-norm initial, final = 0.777075 0.777075 Force max component initial, final = 0.518522 0.518522 Final line search alpha, max atom move = 1.83922e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015565 | 0.015565 | 0.015565 | 0.0 | 84.94 Neigh | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 3.78 Comm | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001529 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27651 -669.09481 -669.09481 663.58839 778.54709 523.92304 688.29504 -669.09481 0 27652 -669.09481 -669.09481 663.58839 778.54709 523.92304 688.29504 -669.09481 0 Loop time of 0.0180831 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 = -669.094813013 -669.094813013 -669.094813013 Force two-norm initial, final = 1.27728 1.27728 Force max component initial, final = 0.849803 0.849803 Final line search alpha, max atom move = 5.61115e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015407 | 0.015407 | 0.015407 | 0.0 | 85.20 Neigh | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 3.91 Comm | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001452 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27652 -669.04348 -669.04348 1090.5174 1406.7276 673.38292 1191.4417 -669.04348 0 27655 -669.04355 -669.04355 152.23332 403.02622 -189.17788 242.85163 -669.04355 0 Loop time of 0.0208631 on 1 procs for 3 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 = -669.043483679 -669.043545163 -669.043545163 Force two-norm initial, final = 2.16416 0.632921 Force max component initial, final = 1.53548 0.439992 Final line search alpha, max atom move = 2.16748e-08 9.53674e-09 Iterations, force evaluations = 3 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017964 | 0.017964 | 0.017964 | 0.0 | 86.10 Neigh | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 3.40 Comm | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001585 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27655 -668.96588 -668.96588 632.6185 994.84319 3.4653553 899.54696 -668.96588 0 27676 -668.97779 -668.97779 35.6711 49.178687 18.266209 39.568404 -668.97779 0 Loop time of 0.0424991 on 1 procs for 21 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 = -668.965875861 -668.977789492 -668.977789492 Force two-norm initial, final = 1.56653 0.0908482 Force max component initial, final = 1.08626 0.053695 Final line search alpha, max atom move = 1.42088e-06 7.62939e-08 Iterations, force evaluations = 21 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032844 | 0.032844 | 0.032844 | 0.0 | 77.28 Neigh | 0.0053525 | 0.0053525 | 0.0053525 | 0.0 | 12.59 Comm | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.002935 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27676 -668.88736 -668.88736 490.09433 468.89253 235.82282 765.56764 -668.88736 0 27689 -668.89157 -668.89157 242.35881 -71.453506 405.78086 392.74907 -668.89157 0 Loop time of 0.0335979 on 1 procs for 13 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 = -668.887357777 -668.891567528 -668.891567528 Force two-norm initial, final = 1.06265 0.632227 Force max component initial, final = 0.836146 0.443343 Final line search alpha, max atom move = 2.37811e-08 1.05432e-08 Iterations, force evaluations = 13 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025815 | 0.025815 | 0.025815 | 0.0 | 76.84 Neigh | 0.0043681 | 0.0043681 | 0.0043681 | 0.0 | 13.00 Comm | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.11 Other | | 0.002347 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27689 -668.78767 -668.78767 627.11149 121.76329 614.64813 1144.923 -668.78767 0 27700 -668.79252 -668.79252 152.23939 241.29134 177.48838 37.938457 -668.79252 0 Loop time of 0.029242 on 1 procs for 11 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 = -668.787670109 -668.792521297 -668.792521297 Force two-norm initial, final = 1.45669 0.354338 Force max component initial, final = 1.25066 0.263735 Final line search alpha, max atom move = 8.59446e-08 2.26666e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022023 | 0.022023 | 0.022023 | 0.0 | 75.31 Neigh | 0.0042868 | 0.0042868 | 0.0042868 | 0.0 | 14.66 Comm | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.001971 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27700 -668.67777 -668.67777 460.1579 214.6374 372.11098 793.72532 -668.67777 0 27726 -668.68653 -668.68653 80.91752 66.916932 127.9552 47.880429 -668.68653 0 Loop time of 0.0596781 on 1 procs for 26 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.677766149 -668.686530038 -668.686530038 Force two-norm initial, final = 1.0389 0.20944 Force max component initial, final = 0.867228 0.139828 Final line search alpha, max atom move = 1.57328e-07 2.19988e-08 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038515 | 0.038515 | 0.038515 | 0.0 | 64.54 Neigh | 0.01491 | 0.01491 | 0.01491 | 0.0 | 24.98 Comm | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.09 Other | | 0.003962 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27726 -668.56769 -668.56769 325.49646 -130.7587 315.5487 791.69939 -668.56769 0 27736 -668.57112 -668.57112 219.83503 120.39144 244.82604 294.2876 -668.57112 0 Loop time of 0.0336549 on 1 procs for 10 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.56768529 -668.571124146 -668.571124146 Force two-norm initial, final = 0.978154 0.46697 Force max component initial, final = 0.865229 0.321573 Final line search alpha, max atom move = 2.96566e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023957 | 0.023957 | 0.023957 | 0.0 | 71.18 Neigh | 0.0060685 | 0.0060685 | 0.0060685 | 0.0 | 18.03 Comm | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002417 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27736 -668.44958 -668.44958 423.42308 -167.81856 413.85215 1024.2356 -668.44958 0 27781 -668.46136 -668.46136 114.37503 -32.499233 138.1787 237.44561 -668.46136 0 Loop time of 0.0932519 on 1 procs for 45 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.449582605 -668.461362592 -668.461362592 Force two-norm initial, final = 1.24621 0.305536 Force max component initial, final = 1.11951 0.259497 Final line search alpha, max atom move = 7.30409e-08 1.89539e-08 Iterations, force evaluations = 45 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063841 | 0.063841 | 0.063841 | 0.0 | 68.46 Neigh | 0.021684 | 0.021684 | 0.021684 | 0.0 | 23.25 Comm | 0.0030158 | 0.0030158 | 0.0030158 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.07 Other | | 0.004643 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 59 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27781 -668.34605 -668.34605 351.71719 -248.63995 290.04791 1013.7436 -668.34605 0 27784 -668.34622 -668.34622 230.53492 148.57946 243.41872 299.60658 -668.34622 0 Loop time of 0.0440829 on 1 procs for 3 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.346054099 -668.346219786 -668.346219786 Force two-norm initial, final = 1.21596 0.527444 Force max component initial, final = 1.10834 0.327446 Final line search alpha, max atom move = 3.27613e-08 1.07276e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040489 | 0.040489 | 0.040489 | 0.0 | 91.85 Neigh | 0.0015323 | 0.0015323 | 0.0015323 | 0.0 | 3.48 Comm | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Other | | 0.00145 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27784 -668.23445 -668.23445 542.19806 112.02784 379.63163 1134.9347 -668.23445 0 27785 -668.23445 -668.23445 542.19806 112.02784 379.63163 1134.9347 -668.23445 0 Loop time of 0.0396559 on 1 procs for 1 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.234450373 -668.234450373 -668.234450373 Force two-norm initial, final = 1.43581 1.43581 Force max component initial, final = 1.24091 1.24091 Final line search alpha, max atom move = 3.84264e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035817 | 0.035817 | 0.035817 | 0.0 | 90.32 Neigh | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 2.82 Comm | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.06 Other | | 0.002008 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15690 ave 15690 max 15690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15690 Ave neighs/atom = 135.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27785 -668.1337 -668.1337 942.79798 295.03695 510.88532 2022.4717 -668.1337 0 27800 -668.16754 -668.16754 -183.00006 -142.07114 -129.60953 -277.3195 -668.16754 0 27812 -668.17251 -668.17251 -111.18186 -122.69061 -78.762122 -132.09284 -668.17251 0 Loop time of 0.107895 on 1 procs for 27 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.133702828 -668.172512066 -668.172512066 Force two-norm initial, final = 2.47241 0.233822 Force max component initial, final = 2.21132 0.144396 Final line search alpha, max atom move = 2.44145e-07 3.52536e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073024 | 0.073024 | 0.073024 | 0.0 | 67.68 Neigh | 0.028927 | 0.028927 | 0.028927 | 0.0 | 26.81 Comm | 0.0020013 | 0.0020013 | 0.0020013 | 0.0 | 1.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.04 Other | | 0.003881 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27812 -668.11365 -668.11365 319.60157 200.88242 44.355877 713.56642 -668.11365 0 27898 -668.13224 -668.13224 8.9164098 -4.2762775 0.65758859 30.367918 -668.13224 0 Loop time of 0.238336 on 1 procs for 86 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.113649477 -668.132236608 -668.132236608 Force two-norm initial, final = 0.859166 0.0441482 Force max component initial, final = 0.780798 0.0332258 Final line search alpha, max atom move = 3.8147e-06 1.26746e-07 Iterations, force evaluations = 86 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16627 | 0.16627 | 0.16627 | 0.0 | 69.76 Neigh | 0.059715 | 0.059715 | 0.059715 | 0.0 | 25.06 Comm | 0.0043879 | 0.0043879 | 0.0043879 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.04 Other | | 0.007869 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 67 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27898 -668.10183 -668.10183 398.17019 311.4881 112.14262 770.87986 -668.10183 0 27899 -668.10183 -668.10183 398.17019 311.4881 112.14262 770.87986 -668.10183 0 Loop time of 0.0432129 on 1 procs for 1 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.101831464 -668.101831464 -668.101831464 Force two-norm initial, final = 0.943433 0.943433 Force max component initial, final = 0.843846 0.843846 Final line search alpha, max atom move = 1.13015e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040538 | 0.040538 | 0.040538 | 0.0 | 93.81 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 1.65 Comm | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.05 Other | | 0.001428 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27899 -668.08331 -668.08331 719.02601 589.86779 203.84911 1363.3611 -668.08331 0 27900 -668.08335 -668.08335 -366.50564 -469.0239 -756.80904 126.31601 -668.08335 0 27946 -668.09372 -668.09372 314.88755 136.93861 481.38602 326.33801 -668.09372 0 Loop time of 0.172265 on 1 procs for 47 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.083311551 -668.093715263 -668.093715263 Force two-norm initial, final = 1.68596 0.655955 Force max component initial, final = 1.49241 0.527355 Final line search alpha, max atom move = 2.62725e-08 1.38549e-08 Iterations, force evaluations = 47 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12619 | 0.12619 | 0.12619 | 0.0 | 73.25 Neigh | 0.036754 | 0.036754 | 0.036754 | 0.0 | 21.34 Comm | 0.0034487 | 0.0034487 | 0.0034487 | 0.0 | 2.00 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.04 Other | | 0.005784 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 56 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27946 -668.08917 -668.08917 499.61388 308.85926 527.27283 662.70956 -668.08917 0 27948 -668.08917 -668.08917 353.62298 170.86624 378.116 511.88672 -668.08917 0 Loop time of 0.0557899 on 1 procs for 2 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.089171252 -668.089174191 -668.089174191 Force two-norm initial, final = 0.993679 0.730611 Force max component initial, final = 0.72571 0.560566 Final line search alpha, max atom move = 1.70127e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035102 | 0.035102 | 0.035102 | 0.0 | 62.92 Neigh | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 2.63 Comm | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.04 Other | | 0.01852 | | | 33.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27948 -668.08832 -668.08832 401.19551 229.48872 377.16672 596.93109 -668.08832 0 27949 -668.08832 -668.08832 401.19551 229.48872 377.16672 596.93109 -668.08832 0 Loop time of 0.0371821 on 1 procs for 1 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.08831714 -668.08831714 -668.08831714 Force two-norm initial, final = 0.824459 0.824459 Force max component initial, final = 0.653713 0.653713 Final line search alpha, max atom move = 1.45886e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0336 | 0.0336 | 0.0336 | 0.0 | 90.37 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 2.92 Comm | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.06 Other | | 0.001853 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27949 -668.09023 -668.09023 301.62653 161.24844 325.4266 418.20454 -668.09023 0 27950 -668.09023 -668.09023 301.62653 161.24844 325.4266 418.20454 -668.09023 0 Loop time of 0.0367 on 1 procs for 1 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.090234256 -668.090234256 -668.090234256 Force two-norm initial, final = 0.613395 0.613395 Force max component initial, final = 0.457985 0.457985 Final line search alpha, max atom move = 2.08233e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033626 | 0.033626 | 0.033626 | 0.0 | 91.62 Neigh | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 1.87 Comm | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Other | | 0.00177 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27950 -668.0962 -668.0962 74.763831 -11.356436 231.24142 4.4065117 -668.0962 0 27951 -668.0962 -668.0962 74.763831 -11.356436 231.24142 4.4065117 -668.0962 0 Loop time of 0.013999 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 = -668.09620395 -668.09620395 -668.09620395 Force two-norm initial, final = 0.259837 0.259837 Force max component initial, final = 0.253238 0.253238 Final line search alpha, max atom move = 1.50637e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012518 | 0.012518 | 0.012518 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001084 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27951 -668.10904 -668.10904 -244.13732 -250.83503 107.9572 -589.53414 -668.10904 0 27961 -668.11105 -668.11105 67.462439 118.15538 -41.787649 126.01959 -668.11105 0 Loop time of 0.0754309 on 1 procs for 10 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.109035028 -668.111047846 -668.111047846 Force two-norm initial, final = 0.740104 0.212542 Force max component initial, final = 0.645612 0.138029 Final line search alpha, max atom move = 1.71599e-07 2.36855e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037819 | 0.037819 | 0.037819 | 0.0 | 50.14 Neigh | 0.017789 | 0.017789 | 0.017789 | 0.0 | 23.58 Comm | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.05 Other | | 0.01881 | | | 24.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27961 -668.13701 -668.13701 -324.83903 -170.10711 -184.04424 -620.36574 -668.13701 0 27977 -668.14251 -668.14251 11.231912 -3.3004607 -2.2260663 39.222264 -668.14251 0 Loop time of 0.0857949 on 1 procs for 16 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.137006773 -668.142506773 -668.142506773 Force two-norm initial, final = 0.780397 0.100876 Force max component initial, final = 0.679251 0.0429495 Final line search alpha, max atom move = 7.39979e-07 3.17817e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040989 | 0.040989 | 0.040989 | 0.0 | 47.78 Neigh | 0.040099 | 0.040099 | 0.040099 | 0.0 | 46.74 Comm | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Other | | 0.002909 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 28 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27977 -668.18828 -668.18828 -431.03381 -305.2292 -157.42005 -830.45219 -668.18828 0 27992 -668.19553 -668.19553 37.283854 23.372998 24.080476 64.398087 -668.19553 0 Loop time of 0.082937 on 1 procs for 15 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.188276781 -668.195528753 -668.195528753 Force two-norm initial, final = 1.03437 0.176772 Force max component initial, final = 0.909027 0.0705008 Final line search alpha, max atom move = 2.06077e-07 1.45286e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070213 | 0.070213 | 0.070213 | 0.0 | 84.66 Neigh | 0.0086257 | 0.0086257 | 0.0086257 | 0.0 | 10.40 Comm | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.002611 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27992 -668.26317 -668.26317 -396.24611 -187.50158 -136.04311 -865.19364 -668.26317 0 28000 -668.2704 -668.2704 184.0215 295.01043 273.60925 -16.55519 -668.2704 0 28008 -668.2727 -668.2727 507.9933 427.50056 476.24306 620.23628 -668.2727 0 Loop time of 0.115465 on 1 procs for 16 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.263165681 -668.272701433 -668.272701433 Force two-norm initial, final = 1.05571 0.984985 Force max component initial, final = 0.946723 0.678768 Final line search alpha, max atom move = 7.02503e-09 4.76837e-09 Iterations, force evaluations = 16 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066395 | 0.066395 | 0.066395 | 0.0 | 57.50 Neigh | 0.027633 | 0.027633 | 0.027633 | 0.0 | 23.93 Comm | 0.0020096 | 0.0020096 | 0.0020096 | 0.0 | 1.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Other | | 0.01935 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28008 -668.35881 -668.35881 137.7582 419.07674 304.82956 -310.6317 -668.35881 0 28020 -668.36664 -668.36664 437.72405 524.35228 592.52803 196.29185 -668.36664 0 Loop time of 0.0895419 on 1 procs for 12 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.358810677 -668.366640245 -668.366640245 Force two-norm initial, final = 0.758862 0.915294 Force max component initial, final = 0.458341 0.647943 Final line search alpha, max atom move = 1.3257e-08 8.58977e-09 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075744 | 0.075744 | 0.075744 | 0.0 | 84.59 Neigh | 0.0087402 | 0.0087402 | 0.0087402 | 0.0 | 9.76 Comm | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.04 Other | | 0.003383 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28020 -668.46219 -668.46219 125.83905 689.45932 401.66809 -713.61025 -668.46219 0 28034 -668.4794 -668.4794 68.680384 -42.586728 220.07055 28.557332 -668.4794 0 Loop time of 0.0806952 on 1 procs for 14 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.462190348 -668.479396296 -668.479396296 Force two-norm initial, final = 1.22728 0.366959 Force max component initial, final = 0.780282 0.24057 Final line search alpha, max atom move = 6.07646e-08 1.46181e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066145 | 0.066145 | 0.066145 | 0.0 | 81.97 Neigh | 0.01027 | 0.01027 | 0.01027 | 0.0 | 12.73 Comm | 0.00156 | 0.00156 | 0.00156 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.05 Other | | 0.002682 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28034 -668.58805 -668.58805 -264.88702 158.7838 9.4464542 -962.89131 -668.58805 0 28056 -668.6055 -668.6055 122.36738 95.640272 116.15889 155.30296 -668.6055 0 Loop time of 0.092294 on 1 procs for 22 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.588049012 -668.605499308 -668.605499308 Force two-norm initial, final = 1.0902 0.265 Force max component initial, final = 1.05253 0.169843 Final line search alpha, max atom move = 1.33374e-07 2.26526e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046749 | 0.046749 | 0.046749 | 0.0 | 50.65 Neigh | 0.027492 | 0.027492 | 0.027492 | 0.0 | 29.79 Comm | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.05 Other | | 0.01588 | | | 17.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 31 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28056 -668.71475 -668.71475 -286.49405 165.33973 -105.57259 -919.2493 -668.71475 0 28090 -668.72513 -668.72513 133.49554 200.92121 182.94673 16.618691 -668.72513 0 Loop time of 0.167381 on 1 procs for 34 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.714752544 -668.725125272 -668.725125272 Force two-norm initial, final = 1.08436 0.387917 Force max component initial, final = 1.00446 0.219412 Final line search alpha, max atom move = 4.47752e-08 9.82424e-09 Iterations, force evaluations = 34 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11041 | 0.11041 | 0.11041 | 0.0 | 65.96 Neigh | 0.033036 | 0.033036 | 0.033036 | 0.0 | 19.74 Comm | 0.018462 | 0.018462 | 0.018462 | 0.0 | 11.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.05 Other | | 0.005394 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28090 -668.83417 -668.83417 -367.90326 72.910337 -37.190408 -1139.4297 -668.83417 0 28100 -668.83779 -668.83779 383.39569 462.00559 423.75472 264.42677 -668.83779 0 Loop time of 0.0663669 on 1 procs for 10 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.834166265 -668.837786508 -668.837786508 Force two-norm initial, final = 1.27124 0.757927 Force max component initial, final = 1.24466 0.504417 Final line search alpha, max atom move = 1.22729e-08 6.19067e-09 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053816 | 0.053816 | 0.053816 | 0.0 | 81.09 Neigh | 0.0079582 | 0.0079582 | 0.0079582 | 0.0 | 11.99 Comm | 0.001806 | 0.001806 | 0.001806 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.07 Other | | 0.002738 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28100 -668.93177 -668.93177 -194.60739 101.2772 190.02989 -875.12926 -668.93177 0 28112 -668.94106 -668.94106 212.21426 83.637777 52.312235 500.69277 -668.94106 0 Loop time of 0.0851219 on 1 procs for 12 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.931774042 -668.941064569 -668.941064569 Force two-norm initial, final = 1.06715 0.599964 Force max component initial, final = 0.955643 0.547059 Final line search alpha, max atom move = 1.72882e-08 9.45767e-09 Iterations, force evaluations = 12 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046316 | 0.046316 | 0.046316 | 0.0 | 54.41 Neigh | 0.0064707 | 0.0064707 | 0.0064707 | 0.0 | 7.60 Comm | 0.029266 | 0.029266 | 0.029266 | 0.0 | 34.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.05 Other | | 0.003031 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28112 -669.02313 -669.02313 -421.06176 -490.26696 -176.88541 -596.03292 -669.02313 0 28120 -669.03679 -669.03679 -214.09063 -87.888562 -321.51111 -232.87221 -669.03679 0 Loop time of 0.058754 on 1 procs for 8 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.023128362 -669.036791273 -669.036791273 Force two-norm initial, final = 0.972688 0.514416 Force max component initial, final = 0.650717 0.350881 Final line search alpha, max atom move = 4.50455e-08 1.58056e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052734 | 0.052734 | 0.052734 | 0.0 | 89.75 Neigh | 0.0021143 | 0.0021143 | 0.0021143 | 0.0 | 3.60 Comm | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.05 Other | | 0.002903 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28120 -669.10639 -669.10639 -829.30854 -782.41647 -506.5299 -1198.9793 -669.10639 0 28137 -669.12776 -669.12776 252.78275 234.12698 275.41015 248.8111 -669.12776 0 Loop time of 0.072427 on 1 procs for 17 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.106392028 -669.127755102 -669.127755102 Force two-norm initial, final = 1.6989 0.534414 Force max component initial, final = 1.30876 0.300454 Final line search alpha, max atom move = 3.97739e-08 1.19502e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043324 | 0.043324 | 0.043324 | 0.0 | 59.82 Neigh | 0.024787 | 0.024787 | 0.024787 | 0.0 | 34.22 Comm | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.05 Other | | 0.002794 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28137 -669.17647 -669.17647 -211.31043 -397.20015 193.24027 -429.97143 -669.17647 0 28162 -669.20041 -669.20041 144.66171 180.63299 167.74142 85.610724 -669.20041 0 Loop time of 0.107632 on 1 procs for 25 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.17646665 -669.20040725 -669.20040725 Force two-norm initial, final = 0.77793 0.344406 Force max component initial, final = 0.469117 0.197068 Final line search alpha, max atom move = 1.00416e-07 1.97887e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082048 | 0.082048 | 0.082048 | 0.0 | 76.23 Neigh | 0.019816 | 0.019816 | 0.019816 | 0.0 | 18.41 Comm | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.05 Other | | 0.00393 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28162 -669.22299 -669.22299 -38.536982 -214.24731 274.2891 -175.65274 -669.22299 0 28164 -669.22306 -669.22306 191.74072 177.35978 196.7017 201.16068 -669.22306 0 Loop time of 0.037379 on 1 procs for 2 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.222988627 -669.2230632 -669.2230632 Force two-norm initial, final = 0.454075 0.396059 Force max component initial, final = 0.299202 0.219441 Final line search alpha, max atom move = 4.34545e-08 9.53571e-09 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034605 | 0.034605 | 0.034605 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Other | | 0.002135 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28164 -669.21003 -669.21003 299.32786 109.64069 435.28157 353.06133 -669.21003 0 28165 -669.21003 -669.21003 299.32786 109.64069 435.28157 353.06133 -669.21003 0 Loop time of 0.0191312 on 1 procs for 1 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.21002888 -669.21002888 -669.21002888 Force two-norm initial, final = 0.647366 0.647366 Force max component initial, final = 0.474778 0.474778 Final line search alpha, max atom move = 2.00868e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015991 | 0.015991 | 0.015991 | 0.0 | 83.59 Neigh | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 4.84 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001627 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28165 -669.16992 -669.16992 647.68542 324.51573 780.81692 837.72363 -669.16992 0 28167 -669.16993 -669.16993 377.60493 75.938997 501.56139 555.31442 -669.16993 0 Loop time of 0.0271671 on 1 procs for 2 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.16992175 -669.169925346 -669.169925346 Force two-norm initial, final = 1.32614 0.863764 Force max component initial, final = 0.913736 0.605735 Final line search alpha, max atom move = 1.57441e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021893 | 0.021893 | 0.021893 | 0.0 | 80.59 Neigh | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 7.24 Comm | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.00242 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3671 ave 3671 max 3671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28167 -669.11459 -669.11459 836.03427 368.53411 900.22007 1239.3486 -669.11459 0 28188 -669.12725 -669.12725 536.23128 604.58817 467.18006 536.92561 -669.12725 0 Loop time of 0.0506229 on 1 procs for 21 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.114585818 -669.127247519 -669.127247519 Force two-norm initial, final = 1.77151 1.02383 Force max component initial, final = 1.35193 0.659767 Final line search alpha, max atom move = 8.47378e-09 5.59072e-09 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038389 | 0.038389 | 0.038389 | 0.0 | 75.83 Neigh | 0.0064771 | 0.0064771 | 0.0064771 | 0.0 | 12.79 Comm | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.10 Other | | 0.004094 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28188 -669.13362 -669.13362 501.30119 601.40421 429.55343 472.94595 -669.13362 0 28190 -669.13362 -669.13362 482.64725 582.10785 411.18407 454.64983 -669.13362 0 Loop time of 0.027746 on 1 procs for 2 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 = -669.133620794 -669.133624477 -669.133624477 Force two-norm initial, final = 0.962882 0.928107 Force max component initial, final = 0.656128 0.635078 Final line search alpha, max atom move = 7.50833e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02245 | 0.02245 | 0.02245 | 0.0 | 80.91 Neigh | 0.0020831 | 0.0020831 | 0.0020831 | 0.0 | 7.51 Comm | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.11 Other | | 0.00232 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28190 -669.08097 -669.08097 952.88728 818.73819 802.55927 1237.3644 -669.08097 0 28191 -669.08097 -669.08097 952.88728 818.73819 802.55927 1237.3644 -669.08097 0 Loop time of 0.021235 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 = -669.080970741 -669.080970741 -669.080970741 Force two-norm initial, final = 1.85027 1.85027 Force max component initial, final = 1.34996 1.34996 Final line search alpha, max atom move = 3.53222e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018182 | 0.018182 | 0.018182 | 0.0 | 85.62 Neigh | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 3.24 Comm | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001752 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28191 -669.02983 -669.02983 1350.8692 889.91059 1146.8556 2015.8415 -669.02983 0 28196 -669.03051 -669.03051 300.56673 342.33921 323.60348 235.7575 -669.03051 0 Loop time of 0.0254011 on 1 procs for 5 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 = -669.029825058 -669.030511489 -669.030511489 Force two-norm initial, final = 2.73128 0.665689 Force max component initial, final = 2.19928 0.373715 Final line search alpha, max atom move = 2.58349e-08 9.65489e-09 Iterations, force evaluations = 5 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018639 | 0.018639 | 0.018639 | 0.0 | 73.38 Neigh | 0.0040469 | 0.0040469 | 0.0040469 | 0.0 | 15.93 Comm | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.00186 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28196 -668.98599 -668.98599 630.39996 313.9362 595.60212 981.66156 -668.98599 0 28197 -668.98599 -668.98599 630.39996 313.9362 595.60212 981.66156 -668.98599 0 Loop time of 0.0211868 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 = -668.98598688 -668.98598688 -668.98598688 Force two-norm initial, final = 1.38113 1.38113 Force max component initial, final = 1.0714 1.0714 Final line search alpha, max atom move = 4.4506e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017795 | 0.017795 | 0.017795 | 0.0 | 83.99 Neigh | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 4.51 Comm | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001807 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28197 -668.95091 -668.95091 903.75852 260.4688 782.22504 1668.5817 -668.95091 0 28200 -668.95094 -668.95094 837.49915 202.07318 717.32529 1593.099 -668.95094 0 28227 -668.97348 -668.97348 245.68366 234.82935 229.58952 272.63213 -668.97348 0 Loop time of 0.072345 on 1 procs for 30 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.950914214 -668.973478041 -668.973478041 Force two-norm initial, final = 2.11207 0.513628 Force max component initial, final = 1.82112 0.297452 Final line search alpha, max atom move = 2.44982e-08 7.28703e-09 Iterations, force evaluations = 30 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047617 | 0.047617 | 0.047617 | 0.0 | 65.82 Neigh | 0.016837 | 0.016837 | 0.016837 | 0.0 | 23.27 Comm | 0.0027645 | 0.0027645 | 0.0027645 | 0.0 | 3.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.09 Other | | 0.005046 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28227 -668.95603 -668.95603 472.40105 232.09839 328.09991 857.00484 -668.95603 0 28228 -668.95603 -668.95603 472.40105 232.09839 328.09991 857.00484 -668.95603 0 Loop time of 0.0242748 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 = -668.956033301 -668.956033301 -668.956033301 Force two-norm initial, final = 1.0684 1.0684 Force max component initial, final = 0.935679 0.935679 Final line search alpha, max atom move = 1.01923e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020297 | 0.020297 | 0.020297 | 0.0 | 83.61 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 4.37 Comm | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.00218 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28228 -668.95038 -668.95038 642.35077 272.21317 332.26679 1322.5723 -668.95038 0 28229 -668.95038 -668.95038 642.35077 272.21317 332.26679 1322.5723 -668.95038 0 Loop time of 0.0233312 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.950382827 -668.950382827 -668.950382827 Force two-norm initial, final = 1.5492 1.5492 Force max component initial, final = 1.44399 1.44399 Final line search alpha, max atom move = 3.30223e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019557 | 0.019557 | 0.019557 | 0.0 | 83.82 Neigh | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 4.76 Comm | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.001971 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28229 -668.95663 -668.95663 745.51132 347.26687 241.13199 1648.1351 -668.95663 0 28239 -668.9641 -668.9641 -216.72409 -216.8641 -222.76088 -210.54728 -668.9641 0 Loop time of 0.059871 on 1 procs for 10 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.956626766 -668.964100974 -668.964100974 Force two-norm initial, final = 1.8851 0.503881 Force max component initial, final = 1.79944 0.243402 Final line search alpha, max atom move = 5.01688e-08 1.22112e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05022 | 0.05022 | 0.05022 | 0.0 | 83.88 Neigh | 0.0062993 | 0.0062993 | 0.0062993 | 0.0 | 10.52 Comm | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Other | | 0.002198 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28239 -668.98066 -668.98066 -206.99008 -157.80982 -396.66049 -66.499917 -668.98066 0 28252 -668.98489 -668.98489 175.7788 277.6893 70.29379 179.35331 -668.98489 0 Loop time of 0.0843151 on 1 procs for 13 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.98066372 -668.984888721 -668.984888721 Force two-norm initial, final = 0.577378 0.394012 Force max component initial, final = 0.433268 0.303307 Final line search alpha, max atom move = 5.5832e-08 1.69342e-08 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058462 | 0.058462 | 0.058462 | 0.0 | 69.34 Neigh | 0.021556 | 0.021556 | 0.021556 | 0.0 | 25.57 Comm | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.05 Other | | 0.002927 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28252 -669.01002 -669.01002 79.357351 264.15935 -185.45908 159.37178 -669.01002 0 28253 -669.01002 -669.01002 79.357351 264.15935 -185.45908 159.37178 -669.01002 0 Loop time of 0.038372 on 1 procs for 1 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.010019269 -669.010019269 -669.010019269 Force two-norm initial, final = 0.416426 0.416426 Force max component initial, final = 0.288493 0.288493 Final line search alpha, max atom move = 6.61142e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035704 | 0.035704 | 0.035704 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Other | | 0.002014 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28253 -669.03966 -669.03966 -145.58239 90.772642 -502.75579 -24.764032 -669.03966 0 28255 -669.03979 -669.03979 262.40055 398.85826 69.925493 318.4179 -669.03979 0 Loop time of 0.051404 on 1 procs for 2 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.039657161 -669.039788683 -669.039788683 Force two-norm initial, final = 0.590747 0.594286 Force max component initial, final = 0.549069 0.435523 Final line search alpha, max atom move = 1.80724e-08 7.87094e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036291 | 0.036291 | 0.036291 | 0.0 | 70.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Other | | 0.01438 | | | 27.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28255 -669.06998 -669.06998 -82.805713 27.80889 -276.57834 0.35231079 -669.06998 0 28257 -669.07004 -669.07004 310.19124 342.51592 269.25478 318.803 -669.07004 0 Loop time of 0.046242 on 1 procs for 2 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.069983621 -669.070035048 -669.070035048 Force two-norm initial, final = 0.429356 0.66229 Force max component initial, final = 0.302012 0.373955 Final line search alpha, max atom move = 2.1487e-08 8.03518e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04311 | 0.04311 | 0.04311 | 0.0 | 93.23 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 1.54 Comm | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.05 Other | | 0.001768 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15669 ave 15669 max 15669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15669 Ave neighs/atom = 135.078 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28257 -669.09591 -669.09591 -69.899944 -120.99381 -49.593802 -39.112221 -669.09591 0 28273 -669.10361 -669.10361 179.59858 189.7418 172.60169 176.45224 -669.10361 0 Loop time of 0.0677629 on 1 procs for 16 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.095911968 -669.103610299 -669.103610299 Force two-norm initial, final = 0.453826 0.346951 Force max component initial, final = 0.142537 0.20716 Final line search alpha, max atom move = 9.20711e-08 1.90735e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044407 | 0.044407 | 0.044407 | 0.0 | 65.53 Neigh | 0.002805 | 0.002805 | 0.002805 | 0.0 | 4.14 Comm | 0.017657 | 0.017657 | 0.017657 | 0.0 | 26.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.06 Other | | 0.002853 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28273 -669.12198 -669.12198 -65.947094 -71.330265 -68.089145 -58.421873 -669.12198 0 28278 -669.12266 -669.12266 252.76821 333.48991 269.42645 155.38825 -669.12266 0 Loop time of 0.0492258 on 1 procs for 5 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.121976749 -669.122662837 -669.122662837 Force two-norm initial, final = 0.173811 0.50156 Force max component initial, final = 0.0778688 0.364053 Final line search alpha, max atom move = 3.90167e-08 1.42042e-08 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044261 | 0.044261 | 0.044261 | 0.0 | 89.91 Neigh | 0.002605 | 0.002605 | 0.002605 | 0.0 | 5.29 Comm | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.04 Other | | 0.001632 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28278 -669.12132 -669.12132 266.21941 458.75004 169.62234 170.28586 -669.12132 0 28280 -669.12133 -669.12133 232.20124 420.44135 137.26285 138.89952 -669.12133 0 Loop time of 0.029058 on 1 procs for 2 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.121322173 -669.121326417 -669.121326417 Force two-norm initial, final = 0.568672 0.509771 Force max component initial, final = 0.500742 0.458929 Final line search alpha, max atom move = 4.15609e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027348 | 0.027348 | 0.027348 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.001259 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28280 -669.09373 -669.09373 507.55312 899.97115 187.41757 435.27062 -669.09373 0 28281 -669.09373 -669.09373 507.55312 899.97115 187.41757 435.27062 -669.09373 0 Loop time of 0.034163 on 1 procs for 1 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.093725844 -669.093725844 -669.093725844 Force two-norm initial, final = 1.11838 1.11838 Force max component initial, final = 0.982363 0.982363 Final line search alpha, max atom move = 9.70797e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032133 | 0.032133 | 0.032133 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.05 Other | | 0.001538 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28281 -669.03809 -669.03809 944.81367 1536.7572 339.89825 957.78553 -669.03809 0 28300 -669.04346 -669.04346 -51.436488 14.863421 -164.87059 -4.3022965 -669.04346 0 28304 -669.0435 -669.0435 70.758972 12.780251 171.07354 28.423128 -669.0435 0 Loop time of 0.058037 on 1 procs for 23 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.038090928 -669.043495819 -669.043495819 Force two-norm initial, final = 2.03748 0.207461 Force max component initial, final = 1.67745 0.186869 Final line search alpha, max atom move = 2.47301e-07 4.62129e-08 Iterations, force evaluations = 23 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052844 | 0.052844 | 0.052844 | 0.0 | 91.05 Neigh | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 2.42 Comm | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 1.71 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.06 Other | | 0.002738 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28304 -668.96895 -668.96895 564.23135 606.34745 392.64027 693.70633 -668.96895 0 28306 -668.96897 -668.96897 440.84614 481.25148 274.66987 566.61707 -668.96897 0 Loop time of 0.0517149 on 1 procs for 2 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.968953937 -668.968968552 -668.968968552 Force two-norm initial, final = 1.11857 0.896781 Force max component initial, final = 0.757484 0.618727 Final line search alpha, max atom move = 1.54135e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034434 | 0.034434 | 0.034434 | 0.0 | 66.58 Neigh | 0.014787 | 0.014787 | 0.014787 | 0.0 | 28.59 Comm | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.04 Other | | 0.001778 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28306 -668.87069 -668.87069 896.57631 888.16137 488.81885 1312.7487 -668.87069 0 28331 -668.88473 -668.88473 73.777787 189.60861 70.197375 -38.472619 -668.88473 0 Loop time of 0.114094 on 1 procs for 25 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.870685085 -668.884731193 -668.884731193 Force two-norm initial, final = 1.88515 0.250498 Force max component initial, final = 1.4335 0.207131 Final line search alpha, max atom move = 1.91337e-07 3.96319e-08 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0644 | 0.0644 | 0.0644 | 0.0 | 56.45 Neigh | 0.028321 | 0.028321 | 0.028321 | 0.0 | 24.82 Comm | 0.01767 | 0.01767 | 0.01767 | 0.0 | 15.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.05 Other | | 0.003645 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 29 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28331 -668.77799 -668.77799 464.58074 370.22583 289.54572 733.97066 -668.77799 0 28340 -668.78375 -668.78375 210.1158 196.48581 162.75041 271.11117 -668.78375 0 Loop time of 0.0765069 on 1 procs for 9 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.777990613 -668.783750177 -668.783750177 Force two-norm initial, final = 1.0276 0.441198 Force max component initial, final = 0.801805 0.296169 Final line search alpha, max atom move = 3.65036e-08 1.08112e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065112 | 0.065112 | 0.065112 | 0.0 | 85.11 Neigh | 0.0077107 | 0.0077107 | 0.0077107 | 0.0 | 10.08 Comm | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.04 Other | | 0.002392 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 16 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28340 -668.66867 -668.66867 517.83894 156.591 367.36698 1029.5588 -668.66867 0 28367 -668.67811 -668.67811 38.029269 21.698106 25.257459 67.132243 -668.67811 0 Loop time of 0.088203 on 1 procs for 27 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.668668387 -668.678106026 -668.678106026 Force two-norm initial, final = 1.24193 0.124547 Force max component initial, final = 1.12489 0.0733399 Final line search alpha, max atom move = 6.45369e-07 4.73313e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075026 | 0.075026 | 0.075026 | 0.0 | 85.06 Neigh | 0.0080402 | 0.0080402 | 0.0080402 | 0.0 | 9.12 Comm | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.06 Other | | 0.003471 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28367 -668.55665 -668.55665 285.24289 -188.04771 217.66352 826.11285 -668.55665 0 28383 -668.56301 -668.56301 52.547848 90.108422 -30.007821 97.542941 -668.56301 0 Loop time of 0.10151 on 1 procs for 16 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.556646817 -668.563006065 -668.563006065 Force two-norm initial, final = 1.02349 0.206672 Force max component initial, final = 0.902857 0.106584 Final line search alpha, max atom move = 1.78953e-07 1.90735e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072473 | 0.072473 | 0.072473 | 0.0 | 71.39 Neigh | 0.024035 | 0.024035 | 0.024035 | 0.0 | 23.68 Comm | 0.0015824 | 0.0015824 | 0.0015824 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.04 Other | | 0.003375 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28383 -668.43857 -668.43857 263.87142 -202.71242 144.02461 850.30205 -668.43857 0 28393 -668.44462 -668.44462 -75.73009 -123.68642 -42.369401 -61.134447 -668.44462 0 Loop time of 0.0637538 on 1 procs for 10 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.438567062 -668.444616679 -668.444616679 Force two-norm initial, final = 1.05041 0.236189 Force max component initial, final = 0.929451 0.135261 Final line search alpha, max atom move = 1.58162e-07 2.1393e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040641 | 0.040641 | 0.040641 | 0.0 | 63.75 Neigh | 0.019208 | 0.019208 | 0.019208 | 0.0 | 30.13 Comm | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.05 Other | | 0.002592 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28393 -668.32488 -668.32488 146.88746 -354.96334 105.63549 689.99023 -668.32488 0 28400 -668.3299 -668.3299 -671.23136 -1726.5981 -630.41034 343.31436 -668.3299 0 28436 -668.33834 -668.33834 24.295606 -6.9452235 64.868598 14.963444 -668.33834 0 Loop time of 0.164425 on 1 procs for 43 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.324883032 -668.33833737 -668.33833737 Force two-norm initial, final = 0.910799 0.129279 Force max component initial, final = 0.754379 0.070933 Final line search alpha, max atom move = 5.37789e-07 3.8147e-08 Iterations, force evaluations = 43 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13367 | 0.13367 | 0.13367 | 0.0 | 81.30 Neigh | 0.02245 | 0.02245 | 0.02245 | 0.0 | 13.65 Comm | 0.0025156 | 0.0025156 | 0.0025156 | 0.0 | 1.53 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.04 Other | | 0.005692 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28436 -668.23231 -668.23231 344.32828 -13.178593 199.97173 846.19171 -668.23231 0 28491 -668.2437 -668.2437 136.64193 107.85607 103.83239 198.23732 -668.2437 0 Loop time of 0.092989 on 1 procs for 55 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 = -668.232313865 -668.243698413 -668.243698413 Force two-norm initial, final = 1.02081 0.285194 Force max component initial, final = 0.925348 0.216752 Final line search alpha, max atom move = 1.05536e-07 2.28752e-08 Iterations, force evaluations = 55 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058717 | 0.058717 | 0.058717 | 0.0 | 63.14 Neigh | 0.024729 | 0.024729 | 0.024729 | 0.0 | 26.59 Comm | 0.0034544 | 0.0034544 | 0.0034544 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.08 Other | | 0.006019 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 56 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28491 -668.16089 -668.16089 546.61386 333.11628 230.66191 1076.0634 -668.16089 0 28500 -668.16523 -668.16523 -117.34258 -103.38011 -125.54903 -123.09859 -668.16523 0 28530 -668.17224 -668.17224 98.861495 103.18799 93.991513 99.404979 -668.17224 0 Loop time of 0.0754969 on 1 procs for 39 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 = -668.160887097 -668.172235788 -668.172235788 Force two-norm initial, final = 1.30174 0.209636 Force max component initial, final = 1.17702 0.112918 Final line search alpha, max atom move = 2.05153e-07 2.31656e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04778 | 0.04778 | 0.04778 | 0.0 | 63.29 Neigh | 0.019919 | 0.019919 | 0.019919 | 0.0 | 26.38 Comm | 0.0028231 | 0.0028231 | 0.0028231 | 0.0 | 3.74 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.0049 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 48 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28530 -668.11877 -668.11877 532.459 429.59582 216.05172 951.72947 -668.11877 0 28540 -668.12173 -668.12173 -92.815019 -76.91751 -83.877606 -117.64994 -668.12173 0 Loop time of 0.0287809 on 1 procs for 10 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 = -668.118765837 -668.121732592 -668.121732592 Force two-norm initial, final = 1.20039 0.219909 Force max component initial, final = 1.04144 0.128731 Final line search alpha, max atom move = 1.76304e-07 2.26959e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020669 | 0.020669 | 0.020669 | 0.0 | 71.81 Neigh | 0.0052121 | 0.0052121 | 0.0052121 | 0.0 | 18.11 Comm | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.001901 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 13 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28540 -668.08893 -668.08893 298.31202 245.6174 27.664045 621.65462 -668.08893 0 28592 -668.10313 -668.10313 54.019651 31.01026 68.829652 62.219041 -668.10313 0 Loop time of 0.079339 on 1 procs for 52 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.088932169 -668.103133179 -668.103133179 Force two-norm initial, final = 0.766246 0.125526 Force max component initial, final = 0.680473 0.075382 Final line search alpha, max atom move = 5.46931e-07 4.12287e-08 Iterations, force evaluations = 52 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051567 | 0.051567 | 0.051567 | 0.0 | 65.00 Neigh | 0.020034 | 0.020034 | 0.020034 | 0.0 | 25.25 Comm | 0.0028455 | 0.0028455 | 0.0028455 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.004827 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 53 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28592 -668.09104 -668.09104 348.23163 284.52427 151.32664 608.84399 -668.09104 0 28593 -668.09104 -668.09104 348.23163 284.52427 151.32664 608.84399 -668.09104 0 Loop time of 0.019439 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.09103903 -668.09103903 -668.09103903 Force two-norm initial, final = 0.771908 0.771908 Force max component initial, final = 0.666691 0.666691 Final line search alpha, max atom move = 1.43046e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016568 | 0.016568 | 0.016568 | 0.0 | 85.23 Neigh | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 3.44 Comm | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.00165 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28593 -668.08579 -668.08579 534.42026 459.46588 197.76322 946.03168 -668.08579 0 28597 -668.08587 -668.08587 155.31433 155.81468 118.54364 191.58467 -668.08587 0 Loop time of 0.0255711 on 1 procs for 4 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 = -668.085790677 -668.085868956 -668.085868956 Force two-norm initial, final = 1.19874 0.391152 Force max component initial, final = 1.03592 0.209754 Final line search alpha, max atom move = 6.75496e-08 1.41688e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020732 | 0.020732 | 0.020732 | 0.0 | 81.08 Neigh | 0.002023 | 0.002023 | 0.002023 | 0.0 | 7.91 Comm | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.12 Other | | 0.002004 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28597 -668.08495 -668.08495 196.45172 209.60935 114.92937 264.81644 -668.08495 0 28598 -668.08495 -668.08495 196.45172 209.60935 114.92937 264.81644 -668.08495 0 Loop time of 0.0329871 on 1 procs for 1 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.084948572 -668.084948572 -668.084948572 Force two-norm initial, final = 0.475418 0.475418 Force max component initial, final = 0.290019 0.290019 Final line search alpha, max atom move = 3.28831e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030525 | 0.030525 | 0.030525 | 0.0 | 92.54 Neigh | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 2.00 Comm | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Other | | 0.001316 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28598 -668.0875 -668.0875 83.277383 129.71971 57.707867 62.404572 -668.0875 0 28599 -668.0875 -668.0875 83.277383 129.71971 57.707867 62.404572 -668.0875 0 Loop time of 0.0365171 on 1 procs for 1 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.087498926 -668.087498926 -668.087498926 Force two-norm initial, final = 0.275216 0.275216 Force max component initial, final = 0.142065 0.142065 Final line search alpha, max atom move = 1.34259e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034309 | 0.034309 | 0.034309 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.001674 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28599 -668.09489 -668.09489 -160.001 -57.427909 -43.197126 -379.37798 -668.09489 0 28600 -668.09494 -668.09494 111.21358 185.79504 195.60327 -47.757572 -668.09494 0 28607 -668.0954 -668.0954 153.60908 151.48526 145.28068 164.06131 -668.0954 0 Loop time of 0.029587 on 1 procs for 8 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 = -668.094885574 -668.095397069 -668.095397069 Force two-norm initial, final = 0.435905 0.296889 Force max component initial, final = 0.415484 0.179693 Final line search alpha, max atom move = 1.06145e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020566 | 0.020566 | 0.020566 | 0.0 | 69.51 Neigh | 0.0060809 | 0.0060809 | 0.0060809 | 0.0 | 20.55 Comm | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 3.50 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.001862 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28607 -668.10967 -668.10967 -176.6377 -97.336054 18.263577 -450.84061 -668.10967 0 28625 -668.11136 -668.11136 86.169263 26.82027 138.81911 92.868412 -668.11136 0 Loop time of 0.0372498 on 1 procs for 18 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.109668059 -668.11136047 -668.11136047 Force two-norm initial, final = 0.528379 0.201425 Force max component initial, final = 0.493698 0.151978 Final line search alpha, max atom move = 2.06395e-07 3.13674e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02727 | 0.02727 | 0.02727 | 0.0 | 73.21 Neigh | 0.0060923 | 0.0060923 | 0.0060923 | 0.0 | 16.36 Comm | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002588 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28625 -668.14074 -668.14074 -319.98267 -270.25077 -7.7170653 -681.98016 -668.14074 0 28635 -668.14268 -668.14268 102.89853 4.1728747 2.4248025 302.09791 -668.14268 0 Loop time of 0.028219 on 1 procs for 10 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.140737564 -668.142677099 -668.142677099 Force two-norm initial, final = 0.822486 0.345877 Force max component initial, final = 0.746661 0.330829 Final line search alpha, max atom move = 5.1972e-08 1.71939e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020972 | 0.020972 | 0.020972 | 0.0 | 74.32 Neigh | 0.0044005 | 0.0044005 | 0.0044005 | 0.0 | 15.59 Comm | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.11 Other | | 0.001873 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28635 -668.18928 -668.18928 -341.57002 -296.89464 -153.2262 -574.5892 -668.18928 0 28653 -668.19724 -668.19724 0.65679348 -8.16064 -5.6260489 15.757069 -668.19724 0 Loop time of 0.04634 on 1 procs for 18 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 = -668.189280614 -668.19724034 -668.19724034 Force two-norm initial, final = 0.787309 0.118491 Force max component initial, final = 0.62894 0.027567 Final line search alpha, max atom move = 6.18145e-07 1.70404e-08 Iterations, force evaluations = 18 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031019 | 0.031019 | 0.031019 | 0.0 | 66.94 Neigh | 0.010541 | 0.010541 | 0.010541 | 0.0 | 22.75 Comm | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003078 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28653 -668.26577 -668.26577 -431.31189 -210.19154 -166.31069 -917.43344 -668.26577 0 28671 -668.27581 -668.27581 91.572625 76.948528 76.712292 121.05705 -668.27581 0 Loop time of 0.082577 on 1 procs for 18 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.265767436 -668.27580894 -668.27580894 Force two-norm initial, final = 1.10403 0.278037 Force max component initial, final = 1.00391 0.132495 Final line search alpha, max atom move = 1.28443e-07 1.70181e-08 Iterations, force evaluations = 18 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069332 | 0.069332 | 0.069332 | 0.0 | 83.96 Neigh | 0.0093069 | 0.0093069 | 0.0093069 | 0.0 | 11.27 Comm | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.002458 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 27 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28671 -668.36222 -668.36222 -275.05717 79.280933 -96.784316 -807.66813 -668.36222 0 28692 -668.3769 -668.3769 74.997504 118.9959 159.52696 -53.530348 -668.3769 0 Loop time of 0.0753191 on 1 procs for 21 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.362224018 -668.376896427 -668.376896427 Force two-norm initial, final = 1.00059 0.290458 Force max component initial, final = 0.883462 0.17444 Final line search alpha, max atom move = 1.09341e-07 1.90735e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060292 | 0.060292 | 0.060292 | 0.0 | 80.05 Neigh | 0.010289 | 0.010289 | 0.010289 | 0.0 | 13.66 Comm | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 2.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.05 Other | | 0.003009 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28692 -668.48039 -668.48039 -242.94573 313.6549 -36.306802 -1006.1853 -668.48039 0 28700 -668.48485 -668.48485 168.40832 165.19141 244.73415 95.299403 -668.48485 0 28732 -668.49528 -668.49528 66.312948 101.2623 30.949502 66.727041 -668.49528 0 Loop time of 0.149533 on 1 procs for 40 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.480389084 -668.495284831 -668.495284831 Force two-norm initial, final = 1.18251 0.158816 Force max component initial, final = 1.10017 0.110638 Final line search alpha, max atom move = 2.3514e-07 2.60155e-08 Iterations, force evaluations = 40 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096615 | 0.096615 | 0.096615 | 0.0 | 64.61 Neigh | 0.046126 | 0.046126 | 0.046126 | 0.0 | 30.85 Comm | 0.0023971 | 0.0023971 | 0.0023971 | 0.0 | 1.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Other | | 0.004316 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28732 -668.60346 -668.60346 -267.06642 304.53106 -178.99565 -926.73466 -668.60346 0 28743 -668.60823 -668.60823 116.45762 120.62125 94.960883 133.79073 -668.60823 0 Loop time of 0.0744321 on 1 procs for 11 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.603464998 -668.608231456 -668.608231456 Force two-norm initial, final = 1.13173 0.264507 Force max component initial, final = 1.01296 0.146287 Final line search alpha, max atom move = 1.30384e-07 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047201 | 0.047201 | 0.047201 | 0.0 | 63.42 Neigh | 0.01018 | 0.01018 | 0.01018 | 0.0 | 13.68 Comm | 0.001317 | 0.001317 | 0.001317 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.05 Other | | 0.0157 | | | 21.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28743 -668.71011 -668.71011 -289.62591 174.7409 -145.09238 -898.52624 -668.71011 0 28775 -668.73062 -668.73062 341.16342 560.41917 371.40932 91.661775 -668.73062 0 Loop time of 0.128742 on 1 procs for 32 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.710105521 -668.730617479 -668.730617479 Force two-norm initial, final = 1.09025 0.752576 Force max component initial, final = 0.981909 0.611994 Final line search alpha, max atom move = 1.16622e-08 7.13721e-09 Iterations, force evaluations = 32 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07627 | 0.07627 | 0.07627 | 0.0 | 59.24 Neigh | 0.04604 | 0.04604 | 0.04604 | 0.0 | 35.76 Comm | 0.0022149 | 0.0022149 | 0.0022149 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Other | | 0.004167 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 32 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28775 -668.83619 -668.83619 -168.74222 419.06958 134.53343 -1059.8297 -668.83619 0 28784 -668.84226 -668.84226 -4.5022829 25.482158 -72.279512 33.290505 -668.84226 0 Loop time of 0.0632539 on 1 procs for 9 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.836193384 -668.842262017 -668.842262017 Force two-norm initial, final = 1.30935 0.179611 Force max component initial, final = 1.15763 0.0789262 Final line search alpha, max atom move = 2.41662e-07 1.90735e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056607 | 0.056607 | 0.056607 | 0.0 | 89.49 Neigh | 0.0037718 | 0.0037718 | 0.0037718 | 0.0 | 5.96 Comm | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.001945 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28784 -668.93745 -668.93745 -597.66207 -349.74632 -319.37845 -1123.8615 -668.93745 0 28800 -668.95113 -668.95113 -350.4471 -606.84744 -736.88395 292.39009 -668.95113 0 28803 -668.95349 -668.95349 80.545737 207.3316 195.0143 -160.70869 -668.95349 0 Loop time of 0.0783079 on 1 procs for 19 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.937450102 -668.953493908 -668.953493908 Force two-norm initial, final = 1.38659 0.389458 Force max component initial, final = 1.2274 0.226326 Final line search alpha, max atom move = 7.03352e-08 1.59187e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058185 | 0.058185 | 0.058185 | 0.0 | 74.30 Neigh | 0.015414 | 0.015414 | 0.015414 | 0.0 | 19.68 Comm | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 2.16 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.04 Other | | 0.002969 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28803 -669.04219 -669.04219 -566.57632 -373.84964 -29.141407 -1296.7379 -669.04219 0 28822 -669.05436 -669.05436 165.01169 164.8368 63.258621 266.93964 -669.05436 0 Loop time of 0.0764432 on 1 procs for 19 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.042194957 -669.054363519 -669.054363519 Force two-norm initial, final = 1.50922 0.427757 Force max component initial, final = 1.41566 0.291545 Final line search alpha, max atom move = 6.21235e-08 1.81118e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056284 | 0.056284 | 0.056284 | 0.0 | 73.63 Neigh | 0.011753 | 0.011753 | 0.011753 | 0.0 | 15.37 Comm | 0.0056164 | 0.0056164 | 0.0056164 | 0.0 | 7.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.05 Other | | 0.002753 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 26 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28822 -669.12584 -669.12584 -454.09129 -530.68341 -123.34486 -708.24559 -669.12584 0 28830 -669.13472 -669.13472 -190.25743 -84.296028 -284.74291 -201.73334 -669.13472 0 Loop time of 0.0580361 on 1 procs for 8 steps with 116 atoms 34.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.125835426 -669.13471943 -669.13471943 Force two-norm initial, final = 1.08512 0.44067 Force max component initial, final = 0.772931 0.31063 Final line search alpha, max atom move = 4.71176e-08 1.46362e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054466 | 0.054466 | 0.054466 | 0.0 | 93.85 Neigh | 0.001317 | 0.001317 | 0.001317 | 0.0 | 2.27 Comm | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.03 Other | | 0.00158 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28830 -669.18348 -669.18348 -655.18436 -721.03108 -368.60849 -875.91351 -669.18348 0 28862 -669.21168 -669.21168 37.346979 13.279768 90.723483 8.0376849 -669.21168 0 Loop time of 0.101766 on 1 procs for 32 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.183483848 -669.211675177 -669.211675177 Force two-norm initial, final = 1.34123 0.166002 Force max component initial, final = 0.955787 0.0989543 Final line search alpha, max atom move = 2.42218e-07 2.39685e-08 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07026 | 0.07026 | 0.07026 | 0.0 | 69.04 Neigh | 0.010866 | 0.010866 | 0.010866 | 0.0 | 10.68 Comm | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.05 Other | | 0.01897 | | | 18.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28862 -669.23244 -669.23244 -137.34868 -363.77835 191.22846 -239.49616 -669.23244 0 28864 -669.23254 -669.23254 254.62706 127.01316 435.16677 201.70126 -669.23254 0 Loop time of 0.0245159 on 1 procs for 2 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 = -669.232442113 -669.232539682 -669.232539682 Force two-norm initial, final = 0.546633 0.567691 Force max component initial, final = 0.396823 0.4746 Final line search alpha, max atom move = 2.77078e-08 1.31501e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02197 | 0.02197 | 0.02197 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.001954 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28864 -669.21907 -669.21907 382.46112 98.587467 676.0264 372.7695 -669.21907 0 28865 -669.21907 -669.21907 382.46112 98.587467 676.0264 372.7695 -669.21907 0 Loop time of 0.0419371 on 1 procs for 1 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.219072223 -669.219072223 -669.219072223 Force two-norm initial, final = 0.860614 0.860614 Force max component initial, final = 0.737333 0.737333 Final line search alpha, max atom move = 1.29341e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026486 | 0.026486 | 0.026486 | 0.0 | 63.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.05 Other | | 0.01497 | | | 35.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28865 -669.17987 -669.17987 755.11623 353.85171 1028.734 882.76302 -669.17987 0 28866 -669.17987 -669.17987 755.11623 353.85171 1028.734 882.76302 -669.17987 0 Loop time of 0.0427961 on 1 procs for 1 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.179870229 -669.179870229 -669.179870229 Force two-norm initial, final = 1.53453 1.53453 Force max component initial, final = 1.12203 1.12203 Final line search alpha, max atom move = 4.24978e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039939 | 0.039939 | 0.039939 | 0.0 | 93.32 Neigh | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 1.57 Comm | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Other | | 0.001615 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3665 ave 3665 max 3665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28866 -669.12631 -669.12631 1226.7576 668.34592 1432.6896 1579.2374 -669.12631 0 28885 -669.13246 -669.13246 45.042966 58.854139 59.075902 17.198857 -669.13246 0 Loop time of 0.0499389 on 1 procs for 19 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 = -669.126306495 -669.132456963 -669.132456963 Force two-norm initial, final = 2.45297 0.134876 Force max component initial, final = 1.72245 0.0644461 Final line search alpha, max atom move = 3.66601e-07 2.3626e-08 Iterations, force evaluations = 19 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031443 | 0.031443 | 0.031443 | 0.0 | 62.96 Neigh | 0.01391 | 0.01391 | 0.01391 | 0.0 | 27.85 Comm | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.07 Other | | 0.002992 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 22 Dangerous builds = 17 All done Total wall time: 0:01:49 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.92008 3.92008 3.92008 Created orthogonal box = (0 0 0) to (4.8011 2.77192 131.269) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.40147 5.54383 6.78978 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 = 8.19819 ghost atom cutoff = 8.19819 binsize = 4.0991, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -668.05592 -668.05592 3919.3887 895.15716 895.15716 9967.8519 -668.05592 0 100 -668.72299 -668.72299 -306.83352 -529.70777 -535.97499 145.18219 -668.72299 0 153 -668.7285 -668.7285 4.6765283 -6.7424881 -17.875839 38.647912 -668.7285 0 Loop time of 0.506859 on 1 procs for 153 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.055921861 -668.728503335 -668.728503335 Force two-norm initial, final = 11.9074 0.0716898 Force max component initial, final = 10.8686 0.0420791 Final line search alpha, max atom move = 1.81311e-06 7.62939e-08 Iterations, force evaluations = 153 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24259 | 0.24259 | 0.24259 | 0.0 | 47.86 Neigh | 0.20941 | 0.20941 | 0.20941 | 0.0 | 41.32 Comm | 0.026309 | 0.026309 | 0.026309 | 0.0 | 5.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02853 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 190 Dangerous builds = 149 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -668.87158 -668.87158 -2061.9713 -1412.5854 -1443.8023 -3329.5262 -668.87158 0 182 -669.19634 -669.19634 70.943382 -68.489307 299.9422 -18.622744 -669.19634 0 Loop time of 0.120481 on 1 procs for 29 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.871583087 -669.196336469 -669.196336469 Force two-norm initial, final = 4.63823 0.502091 Force max component initial, final = 3.63806 0.32721 Final line search alpha, max atom move = 4.08776e-08 1.33756e-08 Iterations, force evaluations = 29 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072742 | 0.072742 | 0.072742 | 0.0 | 60.38 Neigh | 0.028085 | 0.028085 | 0.028085 | 0.0 | 23.31 Comm | 0.0023541 | 0.0023541 | 0.0023541 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0173 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 -669.19579 -669.19579 75.504816 -96.877013 336.58349 -13.192026 -669.19579 0 183 -669.19579 -669.19579 75.504816 -96.877013 336.58349 -13.192026 -669.19579 0 Loop time of 0.048753 on 1 procs for 1 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.195792928 -669.195792928 -669.195792928 Force two-norm initial, final = 0.533474 0.533474 Force max component initial, final = 0.367184 0.367184 Final line search alpha, max atom move = 2.59726e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046316 | 0.046316 | 0.046316 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.001847 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183 -669.19432 -669.19432 87.08569 -117.26949 375.72201 2.8045534 -669.19432 0 200 -669.21268 -669.21268 -2030.5802 -2343.4399 -2164.0046 -1584.2961 -669.21268 0 238 -669.23834 -669.23834 20.978399 44.984492 45.810941 -27.860235 -669.23834 0 Loop time of 0.161526 on 1 procs for 55 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.194324845 -669.238342525 -669.238342525 Force two-norm initial, final = 0.568167 0.133389 Force max component initial, final = 0.409881 0.049958 Final line search alpha, max atom move = 4.53726e-07 2.26673e-08 Iterations, force evaluations = 55 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12573 | 0.12573 | 0.12573 | 0.0 | 77.84 Neigh | 0.014447 | 0.014447 | 0.014447 | 0.0 | 8.94 Comm | 0.002847 | 0.002847 | 0.002847 | 0.0 | 1.76 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Other | | 0.01841 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238 -669.23594 -669.23594 40.654811 34.562296 88.614122 -1.2119852 -669.23594 0 239 -669.23594 -669.23594 40.654811 34.562296 88.614122 -1.2119852 -669.23594 0 Loop time of 0.012953 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 = -669.235936585 -669.235936585 -669.235936585 Force two-norm initial, final = 0.150934 0.150934 Force max component initial, final = 0.0966604 0.0966604 Final line search alpha, max atom move = 3.94649e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011518 | 0.011518 | 0.011518 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.13 Other | | 0.001066 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239 -669.23269 -669.23269 66.633001 31.848884 133.54823 34.501893 -669.23269 0 240 -669.23269 -669.23269 66.633001 31.848884 133.54823 34.501893 -669.23269 0 Loop time of 0.0433161 on 1 procs for 1 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.232689247 -669.232689247 -669.232689247 Force two-norm initial, final = 0.190036 0.190036 Force max component initial, final = 0.145675 0.145675 Final line search alpha, max atom move = 2.61864e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041041 | 0.041041 | 0.041041 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Other | | 0.001721 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240 -669.2286 -669.2286 99.118869 37.683413 181.91517 77.758023 -669.2286 0 241 -669.2286 -669.2286 99.118869 37.683413 181.91517 77.758023 -669.2286 0 Loop time of 0.0296769 on 1 procs for 1 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.228599475 -669.228599475 -669.228599475 Force two-norm initial, final = 0.247273 0.247273 Force max component initial, final = 0.198433 0.198433 Final line search alpha, max atom move = 1.92241e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027547 | 0.027547 | 0.027547 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.00162 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241 -669.22372 -669.22372 140.55309 52.745341 233.31518 135.59876 -669.22372 0 242 -669.22372 -669.22372 140.55309 52.745341 233.31518 135.59876 -669.22372 0 Loop time of 0.0370469 on 1 procs for 1 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.223716269 -669.223716269 -669.223716269 Force two-norm initial, final = 0.322656 0.322656 Force max component initial, final = 0.254501 0.254501 Final line search alpha, max atom move = 7.49448e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034436 | 0.034436 | 0.034436 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.001992 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242 -669.21809 -669.21809 185.74351 74.33311 287.48754 195.40987 -669.21809 0 243 -669.21809 -669.21809 185.74351 74.33311 287.48754 195.40987 -669.21809 0 Loop time of 0.0364459 on 1 procs for 1 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.218093958 -669.218093958 -669.218093958 Force two-norm initial, final = 0.408001 0.408001 Force max component initial, final = 0.313592 0.313592 Final line search alpha, max atom move = 6.08226e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033792 | 0.033792 | 0.033792 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.06 Other | | 0.00201 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243 -669.21179 -669.21179 238.11228 101.93821 344.74329 267.65534 -669.21179 0 244 -669.21179 -669.21179 238.11228 101.93821 344.74329 267.65534 -669.21179 0 Loop time of 0.0306261 on 1 procs for 1 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.211788877 -669.211788877 -669.211788877 Force two-norm initial, final = 0.508088 0.508088 Force max component initial, final = 0.376047 0.376047 Final line search alpha, max atom move = 2.53605e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028293 | 0.028293 | 0.028293 | 0.0 | 92.38 Neigh | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 2.08 Comm | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.05 Other | | 0.001229 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244 -669.20486 -669.20486 293.70831 134.91891 402.58042 343.6256 -669.20486 0 245 -669.20486 -669.20486 293.70831 134.91891 402.58042 343.6256 -669.20486 0 Loop time of 0.0431201 on 1 procs for 1 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.204855978 -669.204855978 -669.204855978 Force two-norm initial, final = 0.615079 0.615079 Force max component initial, final = 0.439135 0.439135 Final line search alpha, max atom move = 2.17171e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027665 | 0.027665 | 0.027665 | 0.0 | 64.16 Neigh | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 2.35 Comm | 0.012794 | 0.012794 | 0.012794 | 0.0 | 29.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.04 Other | | 0.001633 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245 -669.19736 -669.19736 355.22023 173.48592 463.81394 428.36083 -669.19736 0 246 -669.19736 -669.19736 355.22023 173.48592 463.81394 428.36083 -669.19736 0 Loop time of 0.0338652 on 1 procs for 1 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.197356301 -669.197356301 -669.197356301 Force two-norm initial, final = 0.734249 0.734249 Force max component initial, final = 0.505929 0.505929 Final line search alpha, max atom move = 1.885e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030712 | 0.030712 | 0.030712 | 0.0 | 90.69 Neigh | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 2.85 Comm | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.001611 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246 -669.18934 -669.18934 420.13924 215.00826 526.56381 518.84566 -669.18934 0 247 -669.18934 -669.18934 420.13924 215.00826 526.56381 518.84566 -669.18934 0 Loop time of 0.0335639 on 1 procs for 1 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.189342773 -669.189342773 -669.189342773 Force two-norm initial, final = 0.861112 0.861112 Force max component initial, final = 0.574377 0.574377 Final line search alpha, max atom move = 1.66036e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030846 | 0.030846 | 0.030846 | 0.0 | 91.90 Neigh | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 1.93 Comm | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.001521 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247 -669.18087 -669.18087 487.57671 258.81636 589.93543 613.97833 -669.18087 0 250 -669.18088 -669.18088 463.73081 236.8172 565.23172 589.14351 -669.18088 0 Loop time of 0.0559499 on 1 procs for 3 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.180874739 -669.180879902 -669.180879902 Force two-norm initial, final = 0.993749 0.951345 Force max component initial, final = 0.669729 0.642642 Final line search alpha, max atom move = 7.41995e-09 4.76837e-09 Iterations, force evaluations = 3 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034176 | 0.034176 | 0.034176 | 0.0 | 61.08 Neigh | 0.01859 | 0.01859 | 0.01859 | 0.0 | 33.23 Comm | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Other | | 0.002296 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659 ave 3659 max 3659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250 -669.17201 -669.17201 533.62692 281.83799 630.83669 688.20608 -669.17201 0 251 -669.17201 -669.17201 533.62692 281.83799 630.83669 688.20608 -669.17201 0 Loop time of 0.032809 on 1 procs for 1 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.172012433 -669.172012433 -669.172012433 Force two-norm initial, final = 1.08975 1.08975 Force max component initial, final = 0.750703 0.750703 Final line search alpha, max atom move = 6.35188e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029395 | 0.029395 | 0.029395 | 0.0 | 89.60 Neigh | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 3.08 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.06 Other | | 0.001776 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251 -669.1628 -669.1628 605.68725 327.5437 696.74129 792.77677 -669.1628 0 252 -669.1628 -669.1628 605.68725 327.5437 696.74129 792.77677 -669.1628 0 Loop time of 0.0516341 on 1 procs for 1 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.162797393 -669.162797393 -669.162797393 Force two-norm initial, final = 1.2336 1.2336 Force max component initial, final = 0.86477 0.86477 Final line search alpha, max atom move = 5.51404e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048131 | 0.048131 | 0.048131 | 0.0 | 93.22 Neigh | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 1.29 Comm | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.05 Other | | 0.002159 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252 -669.15329 -669.15329 678.09634 372.69614 763.10518 898.48769 -669.15329 0 253 -669.15329 -669.15329 678.09634 372.69614 763.10518 898.48769 -669.15329 0 Loop time of 0.036221 on 1 procs for 1 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.153287237 -669.153287237 -669.153287237 Force two-norm initial, final = 1.37909 1.37909 Force max component initial, final = 0.98008 0.98008 Final line search alpha, max atom move = 4.86529e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017659 | 0.017659 | 0.017659 | 0.0 | 48.75 Neigh | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 1.89 Comm | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.06 Other | | 0.01728 | | | 47.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253 -669.14353 -669.14353 752.19278 416.4883 830.25239 1009.8377 -669.14353 0 255 -669.14354 -669.14354 306.73724 4.4546623 376.89938 538.85767 -669.14354 0 Loop time of 0.0544698 on 1 procs for 2 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.143530196 -669.143543784 -669.143543784 Force two-norm initial, final = 1.52963 0.783732 Force max component initial, final = 1.10154 0.587844 Final line search alpha, max atom move = 1.62233e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034097 | 0.034097 | 0.034097 | 0.0 | 62.60 Neigh | 0.017734 | 0.017734 | 0.017734 | 0.0 | 32.56 Comm | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.001883 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255 -669.1336 -669.1336 379.94011 45.799278 444.22414 649.79692 -669.1336 0 256 -669.1336 -669.1336 379.94011 45.799278 444.22414 649.79692 -669.1336 0 Loop time of 0.035862 on 1 procs for 1 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.133596297 -669.133596297 -669.133596297 Force two-norm initial, final = 0.926184 0.926184 Force max component initial, final = 0.708919 0.708919 Final line search alpha, max atom move = 1.34525e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032084 | 0.032084 | 0.032084 | 0.0 | 89.47 Neigh | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 2.88 Comm | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002033 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256 -669.12349 -669.12349 453.93963 84.882618 510.8628 766.07348 -669.12349 0 272 -669.1302 -669.1302 206.88609 261.00832 190.26412 169.38583 -669.1302 0 Loop time of 0.08424 on 1 procs for 16 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.123490599 -669.13020252 -669.13020252 Force two-norm initial, final = 1.0751 0.417433 Force max component initial, final = 0.835775 0.284846 Final line search alpha, max atom move = 4.45589e-08 1.26924e-08 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058763 | 0.058763 | 0.058763 | 0.0 | 69.76 Neigh | 0.020565 | 0.020565 | 0.020565 | 0.0 | 24.41 Comm | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.05 Other | | 0.003353 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272 -669.12081 -669.12081 283.08667 303.21364 255.73707 290.30931 -669.12081 0 274 -669.12081 -669.12081 88.217509 105.77459 62.603843 96.274096 -669.12081 0 Loop time of 0.051053 on 1 procs for 2 steps with 116 atoms 31.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.120805998 -669.120809564 -669.120809564 Force two-norm initial, final = 0.55561 0.223774 Force max component initial, final = 0.330838 0.115416 Final line search alpha, max atom move = 1.65258e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047643 | 0.047643 | 0.047643 | 0.0 | 93.32 Neigh | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 2.70 Comm | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.03 Other | | 0.001444 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274 -669.11134 -669.11134 161.84644 143.05506 126.87739 215.60687 -669.11134 0 275 -669.11134 -669.11134 161.84644 143.05506 126.87739 215.60687 -669.11134 0 Loop time of 0.036484 on 1 procs for 1 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.11133704 -669.11133704 -669.11133704 Force two-norm initial, final = 0.355992 0.355992 Force max component initial, final = 0.235266 0.235266 Final line search alpha, max atom move = 8.10719e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032995 | 0.032995 | 0.032995 | 0.0 | 90.44 Neigh | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 2.86 Comm | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.001786 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275 -669.10181 -669.10181 235.4355 176.51767 191.57448 338.21434 -669.10181 0 276 -669.10181 -669.10181 235.4355 176.51767 191.57448 338.21434 -669.10181 0 Loop time of 0.034399 on 1 procs for 1 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.101812768 -669.101812768 -669.101812768 Force two-norm initial, final = 0.50335 0.50335 Force max component initial, final = 0.369053 0.369053 Final line search alpha, max atom move = 2.58411e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015956 | 0.015956 | 0.015956 | 0.0 | 46.38 Neigh | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 1.99 Comm | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.01719 | | | 49.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276 -669.09227 -669.09227 307.76307 205.5733 255.50063 462.21526 -669.09227 0 277 -669.09227 -669.09227 307.76307 205.5733 255.50063 462.21526 -669.09227 0 Loop time of 0.0501151 on 1 procs for 1 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.092265215 -669.092265215 -669.092265215 Force two-norm initial, final = 0.654949 0.654949 Force max component initial, final = 0.504361 0.504361 Final line search alpha, max atom move = 1.89086e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030951 | 0.030951 | 0.030951 | 0.0 | 61.76 Neigh | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 1.75 Comm | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.04 Other | | 0.01773 | | | 35.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277 -669.08272 -669.08272 376.3808 229.53209 317.50603 582.10426 -669.08272 0 279 -669.08273 -669.08273 291.79966 150.5725 234.86303 489.96344 -669.08273 0 Loop time of 0.0367711 on 1 procs for 2 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.082724994 -669.082727212 -669.082727212 Force two-norm initial, final = 0.802558 0.660608 Force max component initial, final = 0.635182 0.534647 Final line search alpha, max atom move = 1.78374e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032706 | 0.032706 | 0.032706 | 0.0 | 88.95 Neigh | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 4.81 Comm | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.001622 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279 -669.07322 -669.07322 360.22584 170.32189 295.78234 614.57327 -669.07322 0 280 -669.07322 -669.07322 360.22584 170.32189 295.78234 614.57327 -669.07322 0 Loop time of 0.0294991 on 1 procs for 1 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.07322115 -669.07322115 -669.07322115 Force two-norm initial, final = 0.811966 0.811966 Force max component initial, final = 0.670632 0.670632 Final line search alpha, max atom move = 1.42205e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02656 | 0.02656 | 0.02656 | 0.0 | 90.04 Neigh | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 3.65 Comm | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.06 Other | | 0.001336 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280 -669.06377 -669.06377 425.56236 186.23298 355.26701 735.18708 -669.06377 0 281 -669.06377 -669.06377 425.56236 186.23298 355.26701 735.18708 -669.06377 0 Loop time of 0.0355799 on 1 procs for 1 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.063772767 -669.063772767 -669.063772767 Force two-norm initial, final = 0.959173 0.959173 Force max component initial, final = 0.802247 0.802247 Final line search alpha, max atom move = 1.18875e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032407 | 0.032407 | 0.032407 | 0.0 | 91.08 Neigh | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 1.93 Comm | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.001877 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281 -669.0544 -669.0544 488.84326 196.88404 412.90046 856.74528 -669.0544 0 282 -669.0544 -669.0544 488.84326 196.88404 412.90046 856.74528 -669.0544 0 Loop time of 0.051785 on 1 procs for 1 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.054403744 -669.054403744 -669.054403744 Force two-norm initial, final = 1.10596 1.10596 Force max component initial, final = 0.934894 0.934894 Final line search alpha, max atom move = 1.02009e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04797 | 0.04797 | 0.04797 | 0.0 | 92.63 Neigh | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 2.09 Comm | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.05 Other | | 0.002046 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282 -669.04513 -669.04513 551.61601 204.49583 470.22537 980.12682 -669.04513 0 283 -669.04513 -669.04513 551.61601 204.49583 470.22537 980.12682 -669.04513 0 Loop time of 0.033325 on 1 procs for 1 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.045133504 -669.045133504 -669.045133504 Force two-norm initial, final = 1.25441 1.25441 Force max component initial, final = 1.06953 1.06953 Final line search alpha, max atom move = 4.45838e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03029 | 0.03029 | 0.03029 | 0.0 | 90.89 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 2.09 Comm | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.00171 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283 -669.03598 -669.03598 611.0959 208.35355 524.88969 1100.0445 -669.03598 0 284 -669.03598 -669.03598 611.0959 208.35355 524.88969 1100.0445 -669.03598 0 Loop time of 0.0546381 on 1 procs for 1 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.035983849 -669.035983849 -669.035983849 Force two-norm initial, final = 1.39799 1.39799 Force max component initial, final = 1.20039 1.20039 Final line search alpha, max atom move = 3.97237e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050824 | 0.050824 | 0.050824 | 0.0 | 93.02 Neigh | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 1.90 Comm | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.05 Other | | 0.00204 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284 -669.02698 -669.02698 669.22077 209.12937 577.57016 1220.9628 -669.02698 0 285 -669.02698 -669.02698 669.22077 209.12937 577.57016 1220.9628 -669.02698 0 Loop time of 0.030189 on 1 procs for 1 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.026975764 -669.026975764 -669.026975764 Force two-norm initial, final = 1.54151 1.54151 Force max component initial, final = 1.33233 1.33233 Final line search alpha, max atom move = 3.57896e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027634 | 0.027634 | 0.027634 | 0.0 | 91.54 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 2.25 Comm | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.06 Other | | 0.001366 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285 -669.01813 -669.01813 725.50867 206.36056 628.51358 1341.6519 -669.01813 0 286 -669.01813 -669.01813 725.50867 206.36056 628.51358 1341.6519 -669.01813 0 Loop time of 0.0543048 on 1 procs for 1 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.018126482 -669.018126482 -669.018126482 Force two-norm initial, final = 1.68383 1.68383 Force max component initial, final = 1.46403 1.46403 Final line search alpha, max atom move = 3.25701e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050918 | 0.050918 | 0.050918 | 0.0 | 93.76 Neigh | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 1.25 Comm | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.04 Other | | 0.002022 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286 -669.00945 -669.00945 779.42071 201.51795 677.85757 1458.8866 -669.00945 0 289 -669.00981 -669.00981 166.11533 274.71578 208.52306 15.107153 -669.00981 0 Loop time of 0.0338919 on 1 procs for 3 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.009452902 -669.009806054 -669.009806054 Force two-norm initial, final = 1.82205 0.572237 Force max component initial, final = 1.59196 0.299963 Final line search alpha, max atom move = 1.99661e-08 5.98908e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029525 | 0.029525 | 0.029525 | 0.0 | 87.12 Neigh | 0.0021594 | 0.0021594 | 0.0021594 | 0.0 | 6.37 Comm | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.001528 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289 -669.00142 -669.00142 218.65543 267.83132 255.51908 132.61588 -669.00142 0 290 -669.00142 -669.00142 218.65543 267.83132 255.51908 132.61588 -669.00142 0 Loop time of 0.0435588 on 1 procs for 1 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.001416864 -669.001416864 -669.001416864 Force two-norm initial, final = 0.62374 0.62374 Force max component initial, final = 0.292329 0.292329 Final line search alpha, max atom move = 1.63117e-08 4.76837e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041373 | 0.041373 | 0.041373 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.001643 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290 -668.99324 -668.99324 270.8875 260.22217 301.09441 251.34592 -668.99324 0 291 -668.99324 -668.99324 270.8875 260.22217 301.09441 251.34592 -668.99324 0 Loop time of 0.0557809 on 1 procs for 1 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.993238582 -668.993238582 -668.993238582 Force two-norm initial, final = 0.699412 0.699412 Force max component initial, final = 0.328635 0.328635 Final line search alpha, max atom move = 1.45096e-08 4.76837e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051972 | 0.051972 | 0.051972 | 0.0 | 93.17 Neigh | 0.001035 | 0.001035 | 0.001035 | 0.0 | 1.86 Comm | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.002079 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291 -668.98529 -668.98529 320.06936 250.09796 343.43993 366.6702 -668.98529 0 292 -668.98529 -668.98529 320.06936 250.09796 343.43993 366.6702 -668.98529 0 Loop time of 0.0314009 on 1 procs for 1 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.985285739 -668.985285739 -668.985285739 Force two-norm initial, final = 0.787977 0.787977 Force max component initial, final = 0.400209 0.400209 Final line search alpha, max atom move = 1.19147e-08 4.76837e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029064 | 0.029064 | 0.029064 | 0.0 | 92.56 Neigh | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 2.15 Comm | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.06 Other | | 0.001194 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292 -668.97757 -668.97757 368.25903 239.1439 383.60109 482.03209 -668.97757 0 293 -668.97757 -668.97757 368.25903 239.1439 383.60109 482.03209 -668.97757 0 Loop time of 0.0323939 on 1 procs for 1 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.977571947 -668.977571947 -668.977571947 Force two-norm initial, final = 0.887003 0.887003 Force max component initial, final = 0.526122 0.526122 Final line search alpha, max atom move = 9.06324e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029932 | 0.029932 | 0.029932 | 0.0 | 92.40 Neigh | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 2.11 Comm | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.001275 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293 -668.97011 -668.97011 415.59582 227.601 421.48262 597.70384 -668.97011 0 294 -668.97011 -668.97011 415.59582 227.601 421.48262 597.70384 -668.97011 0 Loop time of 0.0469558 on 1 procs for 1 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.970113388 -668.970113388 -668.970113388 Force two-norm initial, final = 0.993274 0.993274 Force max component initial, final = 0.652374 0.652374 Final line search alpha, max atom move = 7.30926e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031177 | 0.031177 | 0.031177 | 0.0 | 66.40 Neigh | 0.013183 | 0.013183 | 0.013183 | 0.0 | 28.08 Comm | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.05 Other | | 0.001935 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294 -668.96292 -668.96292 460.12079 215.1617 456.63492 708.56574 -668.96292 0 295 -668.96292 -668.96292 460.12079 215.1617 456.63492 708.56574 -668.96292 0 Loop time of 0.037251 on 1 procs for 1 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.962924066 -668.962924066 -668.962924066 Force two-norm initial, final = 1.10003 1.10003 Force max component initial, final = 0.773376 0.773376 Final line search alpha, max atom move = 6.16566e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034106 | 0.034106 | 0.034106 | 0.0 | 91.56 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 1.87 Comm | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Other | | 0.001804 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295 -668.95602 -668.95602 504.32989 203.22453 490.11947 819.64568 -668.95602 0 296 -668.95602 -668.95602 504.32989 203.22453 490.11947 819.64568 -668.95602 0 Loop time of 0.047668 on 1 procs for 1 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.956015335 -668.956015335 -668.956015335 Force two-norm initial, final = 1.21037 1.21037 Force max component initial, final = 0.894616 0.894616 Final line search alpha, max atom move = 5.33007e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028698 | 0.028698 | 0.028698 | 0.0 | 60.20 Neigh | 0.001013 | 0.001013 | 0.001013 | 0.0 | 2.13 Comm | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.01734 | | | 36.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296 -668.9494 -668.9494 546.76362 190.67614 520.67334 928.94136 -668.9494 0 297 -668.9494 -668.9494 546.76362 190.67614 520.67334 928.94136 -668.9494 0 Loop time of 0.0329909 on 1 procs for 1 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.949401811 -668.949401811 -668.949401811 Force two-norm initial, final = 1.32062 1.32062 Force max component initial, final = 1.01391 1.01391 Final line search alpha, max atom move = 4.70296e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030312 | 0.030312 | 0.030312 | 0.0 | 91.88 Neigh | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 2.23 Comm | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Other | | 0.001382 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15697 ave 15697 max 15697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15697 Ave neighs/atom = 135.319 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297 -668.94309 -668.94309 589.43171 179.60656 550.19586 1038.4927 -668.94309 0 298 -668.94309 -668.94309 589.43171 179.60656 550.19586 1038.4927 -668.94309 0 Loop time of 0.0500329 on 1 procs for 1 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.943093673 -668.943093673 -668.943093673 Force two-norm initial, final = 1.43338 1.43338 Force max component initial, final = 1.13348 1.13348 Final line search alpha, max atom move = 4.20684e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046794 | 0.046794 | 0.046794 | 0.0 | 93.53 Neigh | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 1.33 Comm | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.001922 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298 -668.9371 -668.9371 629.09808 167.74098 576.50122 1143.052 -668.9371 0 300 -668.93747 -668.93747 368.64854 646.89815 425.68674 33.360735 -668.93747 0 317 -668.95959 -668.95959 133.73918 50.307261 110.9872 239.92309 -668.95959 0 Loop time of 0.0917268 on 1 procs for 19 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.937102898 -668.959590771 -668.959590771 Force two-norm initial, final = 1.54172 0.399386 Force max component initial, final = 1.2476 0.26182 Final line search alpha, max atom move = 4.54943e-08 1.19113e-08 Iterations, force evaluations = 19 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063993 | 0.063993 | 0.063993 | 0.0 | 69.76 Neigh | 0.021846 | 0.021846 | 0.021846 | 0.0 | 23.82 Comm | 0.001832 | 0.001832 | 0.001832 | 0.0 | 2.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.06 Other | | 0.003972 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317 -668.95496 -668.95496 175.17811 44.226361 135.28442 346.02355 -668.95496 0 320 -668.95498 -668.95498 68.569928 -46.574874 33.125656 219.159 -668.95498 0 Loop time of 0.05142 on 1 procs for 3 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954959586 -668.95497514 -668.95497514 Force two-norm initial, final = 0.495228 0.373406 Force max component initial, final = 0.377785 0.239278 Final line search alpha, max atom move = 7.97125e-08 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046645 | 0.046645 | 0.046645 | 0.0 | 90.71 Neigh | 0.0020883 | 0.0020883 | 0.0020883 | 0.0 | 4.06 Comm | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.06 Other | | 0.001917 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320 -668.95065 -668.95065 108.62963 -52.335359 55.03316 323.19109 -668.95065 0 321 -668.95065 -668.95065 108.62963 -52.335359 55.03316 323.19109 -668.95065 0 Loop time of 0.0349 on 1 procs for 1 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.950649192 -668.950649192 -668.950649192 Force two-norm initial, final = 0.463602 0.463602 Force max component initial, final = 0.35287 0.35287 Final line search alpha, max atom move = 5.40524e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031103 | 0.031103 | 0.031103 | 0.0 | 89.12 Neigh | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 2.86 Comm | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002092 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321 -668.94663 -668.94663 147.58862 -56.581506 74.5654 424.78196 -668.94663 0 322 -668.94663 -668.94663 147.58862 -56.581506 74.5654 424.78196 -668.94663 0 Loop time of 0.0227001 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 = -668.946634429 -668.946634429 -668.946634429 Force two-norm initial, final = 0.560789 0.560789 Force max component initial, final = 0.463791 0.463791 Final line search alpha, max atom move = 2.05626e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019236 | 0.019236 | 0.019236 | 0.0 | 84.74 Neigh | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 2.90 Comm | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.14 Other | | 0.002088 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322 -668.94294 -668.94294 185.2164 -60.045221 91.813615 523.88081 -668.94294 0 323 -668.94294 -668.94294 185.2164 -60.045221 91.813615 523.88081 -668.94294 0 Loop time of 0.0213349 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 = -668.942937633 -668.942937633 -668.942937633 Force two-norm initial, final = 0.660201 0.660201 Force max component initial, final = 0.57199 0.57199 Final line search alpha, max atom move = 1.66729e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017787 | 0.017787 | 0.017787 | 0.0 | 83.37 Neigh | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 4.70 Comm | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001891 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323 -668.93956 -668.93956 221.03699 -62.62436 105.80926 619.92606 -668.93956 0 324 -668.93956 -668.93956 221.03699 -62.62436 105.80926 619.92606 -668.93956 0 Loop time of 0.0238521 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 = -668.939564872 -668.939564872 -668.939564872 Force two-norm initial, final = 0.758835 0.758835 Force max component initial, final = 0.676855 0.676855 Final line search alpha, max atom move = 1.40898e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019819 | 0.019819 | 0.019819 | 0.0 | 83.09 Neigh | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 4.28 Comm | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.13 Other | | 0.002267 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324 -668.93652 -668.93652 256.2275 -63.367699 117.97726 714.07294 -668.93652 0 325 -668.93652 -668.93652 256.2275 -63.367699 117.97726 714.07294 -668.93652 0 Loop time of 0.0243039 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 = -668.936522736 -668.936522736 -668.936522736 Force two-norm initial, final = 0.856883 0.856883 Force max component initial, final = 0.779648 0.779648 Final line search alpha, max atom move = 1.22321e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020294 | 0.020294 | 0.020294 | 0.0 | 83.50 Neigh | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 4.12 Comm | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002272 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325 -668.93382 -668.93382 289.74913 -63.271239 127.11829 805.40033 -668.93382 0 326 -668.93382 -668.93382 289.74913 -63.271239 127.11829 805.40033 -668.93382 0 Loop time of 0.0199759 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.933816427 -668.933816427 -668.933816427 Force two-norm initial, final = 0.952613 0.952613 Force max component initial, final = 0.879362 0.879362 Final line search alpha, max atom move = 1.08451e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016959 | 0.016959 | 0.016959 | 0.0 | 84.90 Neigh | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 4.02 Comm | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001628 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326 -668.93145 -668.93145 322.07667 -61.381084 134.27907 893.33201 -668.93145 0 327 -668.93145 -668.93145 322.07667 -61.381084 134.27907 893.33201 -668.93145 0 Loop time of 0.019052 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 = -668.931448251 -668.931448251 -668.931448251 Force two-norm initial, final = 1.04522 1.04522 Force max component initial, final = 0.975369 0.975369 Final line search alpha, max atom move = 9.77758e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015834 | 0.015834 | 0.015834 | 0.0 | 83.11 Neigh | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 5.15 Comm | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001606 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327 -668.92942 -668.92942 352.16205 -58.802633 138.19326 977.09553 -668.92942 0 328 -668.92942 -668.92942 352.16205 -58.802633 138.19326 977.09553 -668.92942 0 Loop time of 0.0241182 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 = -668.92942414 -668.92942414 -668.92942414 Force two-norm initial, final = 1.13347 1.13347 Force max component initial, final = 1.06682 1.06682 Final line search alpha, max atom move = 8.93937e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02002 | 0.02002 | 0.02002 | 0.0 | 83.01 Neigh | 0.001018 | 0.001018 | 0.001018 | 0.0 | 4.22 Comm | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.13 Other | | 0.002329 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328 -668.92775 -668.92775 381.87757 -54.143153 140.20313 1059.5727 -668.92775 0 329 -668.92775 -668.92775 381.87757 -54.143153 140.20313 1059.5727 -668.92775 0 Loop time of 0.0186191 on 1 procs for 1 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.92774548 -668.92774548 -668.92774548 Force two-norm initial, final = 1.22047 1.22047 Force max component initial, final = 1.15688 1.15688 Final line search alpha, max atom move = 8.24353e-09 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015399 | 0.015399 | 0.015399 | 0.0 | 82.71 Neigh | 0.001054 | 0.001054 | 0.001054 | 0.0 | 5.66 Comm | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001553 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329 -668.92641 -668.92641 408.79014 -48.838673 138.972 1136.2371 -668.92641 0 330 -668.92641 -668.92641 408.79014 -48.838673 138.972 1136.2371 -668.92641 0 Loop time of 0.0192811 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 = -668.926413891 -668.926413891 -668.926413891 Force two-norm initial, final = 1.30118 1.30118 Force max component initial, final = 1.24058 1.24058 Final line search alpha, max atom move = 3.84366e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016191 | 0.016191 | 0.016191 | 0.0 | 83.97 Neigh | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 5.24 Comm | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001503 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330 -668.92543 -668.92543 435.8864 -41.477054 135.91368 1213.2226 -668.92543 0 353 -668.93983 -668.93983 161.69417 136.29419 154.19759 194.59073 -668.93983 0 Loop time of 0.0603149 on 1 procs for 23 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 = -668.925430596 -668.93982833 -668.93982833 Force two-norm initial, final = 1.38229 0.368755 Force max component initial, final = 1.32464 0.21237 Final line search alpha, max atom move = 8.98125e-08 1.90735e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038861 | 0.038861 | 0.038861 | 0.0 | 64.43 Neigh | 0.015088 | 0.015088 | 0.015088 | 0.0 | 25.02 Comm | 0.0022254 | 0.0022254 | 0.0022254 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.004093 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353 -668.93957 -668.93957 185.1891 144.58694 148.77583 262.20453 -668.93957 0 354 -668.93957 -668.93957 185.1891 144.58694 148.77583 262.20453 -668.93957 0 Loop time of 0.0171978 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 = -668.939567947 -668.939567947 -668.939567947 Force two-norm initial, final = 0.418495 0.418495 Force max component initial, final = 0.28634 0.28634 Final line search alpha, max atom move = 6.66113e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014312 | 0.014312 | 0.014312 | 0.0 | 83.22 Neigh | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 5.70 Comm | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001395 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354 -668.93962 -668.93962 207.37679 154.23684 140.92492 326.96859 -668.93962 0 355 -668.93962 -668.93962 207.37679 154.23684 140.92492 326.96859 -668.93962 0 Loop time of 0.0183439 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 = -668.939617892 -668.939617892 -668.939617892 Force two-norm initial, final = 0.472234 0.472234 Force max component initial, final = 0.357066 0.357066 Final line search alpha, max atom move = 5.34173e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015603 | 0.015603 | 0.015603 | 0.0 | 85.06 Neigh | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 3.66 Comm | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.07 Other | | 0.0015 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355 -668.93998 -668.93998 228.07584 165.16629 131.2285 387.83272 -668.93998 0 356 -668.93998 -668.93998 228.07584 165.16629 131.2285 387.83272 -668.93998 0 Loop time of 0.016582 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 = -668.939975706 -668.939975706 -668.939975706 Force two-norm initial, final = 0.526928 0.526928 Force max component initial, final = 0.423532 0.423532 Final line search alpha, max atom move = 2.25172e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014263 | 0.014263 | 0.014263 | 0.0 | 86.02 Neigh | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 4.11 Comm | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.13 Other | | 0.00117 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356 -668.94064 -668.94064 246.48585 176.38317 118.29685 444.77753 -668.94064 0 357 -668.94064 -668.94064 246.48585 176.38317 118.29685 444.77753 -668.94064 0 Loop time of 0.0160842 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 = -668.940637911 -668.940637911 -668.940637911 Force two-norm initial, final = 0.580358 0.580358 Force max component initial, final = 0.485719 0.485719 Final line search alpha, max atom move = 1.96343e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013677 | 0.013677 | 0.013677 | 0.0 | 85.03 Neigh | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 4.18 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001245 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357 -668.9416 -668.9416 263.22377 188.31065 103.69304 497.66763 -668.9416 0 358 -668.9416 -668.9416 263.22377 188.31065 103.69304 497.66763 -668.9416 0 Loop time of 0.0179808 on 1 procs for 1 steps with 116 atoms 111.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.941601463 -668.941601463 -668.941601463 Force two-norm initial, final = 0.632129 0.632129 Force max component initial, final = 0.543477 0.543477 Final line search alpha, max atom move = 1.75476e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015072 | 0.015072 | 0.015072 | 0.0 | 83.82 Neigh | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 5.25 Comm | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.00143 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358 -668.94286 -668.94286 277.64775 200.55978 85.881127 546.50233 -668.94286 0 359 -668.94286 -668.94286 277.64775 200.55978 85.881127 546.50233 -668.94286 0 Loop time of 0.02037 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 = -668.942862281 -668.942862281 -668.942862281 Force two-norm initial, final = 0.681296 0.681296 Force max component initial, final = 0.596807 0.596807 Final line search alpha, max atom move = 1.59796e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017224 | 0.017224 | 0.017224 | 0.0 | 84.55 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 4.00 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001731 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359 -668.94439 -668.94439 290.65889 213.78978 66.248552 591.93832 -668.94439 0 400 -668.95042 -668.95042 -1899.5232 -1860.2917 -2055.5962 -1782.6818 -668.95042 0 438 -668.96079 -668.96079 476.1914 361.65007 517.46459 549.45954 -668.96079 0 Loop time of 0.212509 on 1 procs for 79 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.944389423 -668.960792236 -668.960792236 Force two-norm initial, final = 0.728724 0.91745 Force max component initial, final = 0.646425 0.599929 Final line search alpha, max atom move = 8.21793e-09 4.93017e-09 Iterations, force evaluations = 79 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15423 | 0.15423 | 0.15423 | 0.0 | 72.58 Neigh | 0.039775 | 0.039775 | 0.039775 | 0.0 | 18.72 Comm | 0.0063918 | 0.0063918 | 0.0063918 | 0.0 | 3.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.08 Other | | 0.01192 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438 -668.96287 -668.96287 485.54286 374.16776 495.87161 586.5892 -668.96287 0 439 -668.96287 -668.96287 485.54286 374.16776 495.87161 586.5892 -668.96287 0 Loop time of 0.0525181 on 1 procs for 1 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.962868157 -668.962868157 -668.962868157 Force two-norm initial, final = 0.936562 0.936562 Force max component initial, final = 0.640576 0.640576 Final line search alpha, max atom move = 7.44389e-09 4.76837e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048974 | 0.048974 | 0.048974 | 0.0 | 93.25 Neigh | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 1.31 Comm | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.002137 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439 -668.9652 -668.9652 492.11608 386.23564 472.00133 618.11127 -668.9652 0 464 -668.96521 -668.96521 446.3125 342.02902 426.1899 570.71857 -668.96521 0 Loop time of 0.203155 on 1 procs for 25 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.965201077 -668.965209893 -668.965209893 Force two-norm initial, final = 0.95192 0.866899 Force max component initial, final = 0.674999 0.62325 Final line search alpha, max atom move = 1.53016e-08 9.53674e-09 Iterations, force evaluations = 25 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12541 | 0.12541 | 0.12541 | 0.0 | 61.73 Neigh | 0.053777 | 0.053777 | 0.053777 | 0.0 | 26.47 Comm | 0.0037847 | 0.0037847 | 0.0037847 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.04 Other | | 0.0201 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3673 ave 3673 max 3673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464 -668.96779 -668.96779 451.46044 353.95873 400.76718 599.65541 -668.96779 0 465 -668.96779 -668.96779 451.46044 353.95873 400.76718 599.65541 -668.96779 0 Loop time of 0.0371752 on 1 procs for 1 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.967791505 -668.967791505 -668.967791505 Force two-norm initial, final = 0.88156 0.88156 Force max component initial, final = 0.654855 0.654855 Final line search alpha, max atom move = 1.45631e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033686 | 0.033686 | 0.033686 | 0.0 | 90.61 Neigh | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 3.02 Comm | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.001694 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465 -668.97061 -668.97061 452.68217 363.84162 371.47149 622.7334 -668.97061 0 466 -668.97061 -668.97061 452.68217 363.84162 371.47149 622.7334 -668.97061 0 Loop time of 0.0470169 on 1 procs for 1 steps with 116 atoms 34.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.97061422 -668.97061422 -668.97061422 Force two-norm initial, final = 0.890386 0.890386 Force max component initial, final = 0.680057 0.680057 Final line search alpha, max atom move = 1.40234e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031666 | 0.031666 | 0.031666 | 0.0 | 67.35 Neigh | 0.013345 | 0.013345 | 0.013345 | 0.0 | 28.38 Comm | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.05 Other | | 0.001408 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466 -668.97367 -668.97367 452.78853 374.02158 341.03257 643.31143 -668.97367 0 467 -668.97367 -668.97367 452.78853 374.02158 341.03257 643.31143 -668.97367 0 Loop time of 0.0357509 on 1 procs for 1 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.973668018 -668.973668018 -668.973668018 Force two-norm initial, final = 0.898654 0.898654 Force max component initial, final = 0.70253 0.70253 Final line search alpha, max atom move = 1.35749e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032388 | 0.032388 | 0.032388 | 0.0 | 90.59 Neigh | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 3.00 Comm | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.001643 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467 -668.97694 -668.97694 449.36252 381.9917 307.41609 658.67978 -668.97694 0 468 -668.97694 -668.97694 449.36252 381.9917 307.41609 658.67978 -668.97694 0 Loop time of 0.045995 on 1 procs for 1 steps with 116 atoms 34.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.976943989 -668.976943989 -668.976943989 Force two-norm initial, final = 0.901901 0.901901 Force max component initial, final = 0.719313 0.719313 Final line search alpha, max atom move = 1.32581e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027277 | 0.027277 | 0.027277 | 0.0 | 59.31 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 1.55 Comm | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.01746 | | | 37.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468 -668.98043 -668.98043 442.79273 388.01982 271.48016 668.87821 -668.98043 0 469 -668.98043 -668.98043 442.79273 388.01982 271.48016 668.87821 -668.98043 0 Loop time of 0.0321751 on 1 procs for 1 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.980429381 -668.980429381 -668.980429381 Force two-norm initial, final = 0.900726 0.900726 Force max component initial, final = 0.73045 0.73045 Final line search alpha, max atom move = 1.3056e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013643 | 0.013643 | 0.013643 | 0.0 | 42.40 Neigh | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 2.24 Comm | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.04 Other | | 0.01728 | | | 53.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469 -668.98411 -668.98411 433.75228 392.36039 233.74443 675.15202 -668.98411 0 470 -668.98411 -668.98411 433.75228 392.36039 233.74443 675.15202 -668.98411 0 Loop time of 0.0305388 on 1 procs for 1 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.984112977 -668.984112977 -668.984112977 Force two-norm initial, final = 0.896612 0.896612 Force max component initial, final = 0.737301 0.737301 Final line search alpha, max atom move = 1.29347e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027798 | 0.027798 | 0.027798 | 0.0 | 91.03 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 2.33 Comm | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.07 Other | | 0.001467 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470 -668.98798 -668.98798 421.0389 393.31585 193.58222 676.21862 -668.98798 0 471 -668.98798 -668.98798 421.0389 393.31585 193.58222 676.21862 -668.98798 0 Loop time of 0.0319221 on 1 procs for 1 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.987983613 -668.987983613 -668.987983613 Force two-norm initial, final = 0.887483 0.887483 Force max component initial, final = 0.738466 0.738466 Final line search alpha, max atom move = 1.29143e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013832 | 0.013832 | 0.013832 | 0.0 | 43.33 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 2.27 Comm | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.06 Other | | 0.01683 | | | 52.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471 -668.99203 -668.99203 406.30923 392.09708 152.49392 674.3367 -668.99203 0 472 -668.99203 -668.99203 406.30923 392.09708 152.49392 674.3367 -668.99203 0 Loop time of 0.0411861 on 1 procs for 1 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.992027358 -668.992027358 -668.992027358 Force two-norm initial, final = 0.876572 0.876572 Force max component initial, final = 0.736411 0.736411 Final line search alpha, max atom move = 1.29503e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037133 | 0.037133 | 0.037133 | 0.0 | 90.16 Neigh | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 2.56 Comm | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.07 Other | | 0.002199 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472 -668.99623 -668.99623 388.25632 387.18719 109.34588 668.2359 -668.99623 0 473 -668.99623 -668.99623 388.25632 387.18719 109.34588 668.2359 -668.99623 0 Loop time of 0.053627 on 1 procs for 1 steps with 116 atoms 37.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.996231501 -668.996231501 -668.996231501 Force two-norm initial, final = 0.861892 0.861892 Force max component initial, final = 0.729749 0.729749 Final line search alpha, max atom move = 1.30685e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033828 | 0.033828 | 0.033828 | 0.0 | 63.08 Neigh | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 1.95 Comm | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.04 Other | | 0.01805 | | | 33.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473 -669.00058 -669.00058 366.53912 378.99843 63.750187 656.86875 -669.00058 0 474 -669.00058 -669.00058 366.53912 378.99843 63.750187 656.86875 -669.00058 0 Loop time of 0.0317559 on 1 procs for 1 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.000582108 -669.000582108 -669.000582108 Force two-norm initial, final = 0.843071 0.843071 Force max component initial, final = 0.717335 0.717335 Final line search alpha, max atom move = 1.32947e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028934 | 0.028934 | 0.028934 | 0.0 | 91.12 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 2.22 Comm | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.06 Other | | 0.001513 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474 -669.00506 -669.00506 340.99611 366.07429 16.091819 640.82221 -669.00506 0 475 -669.00506 -669.00506 340.99611 366.07429 16.091819 640.82221 -669.00506 0 Loop time of 0.052254 on 1 procs for 1 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.005064281 -669.005064281 -669.005064281 Force two-norm initial, final = 0.820539 0.820539 Force max component initial, final = 0.699811 0.699811 Final line search alpha, max atom move = 1.36276e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032561 | 0.032561 | 0.032561 | 0.0 | 62.31 Neigh | 0.01754 | 0.01754 | 0.01754 | 0.0 | 33.57 Comm | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Other | | 0.001525 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475 -669.00966 -669.00966 312.54798 348.77091 -32.83207 621.7051 -669.00966 0 476 -669.00966 -669.00966 312.54798 348.77091 -32.83207 621.7051 -669.00966 0 Loop time of 0.05301 on 1 procs for 1 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.009662099 -669.009662099 -669.009662099 Force two-norm initial, final = 0.79668 0.79668 Force max component initial, final = 0.678934 0.678934 Final line search alpha, max atom move = 1.40466e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049444 | 0.049444 | 0.049444 | 0.0 | 93.27 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 2.01 Comm | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Other | | 0.001824 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476 -669.01436 -669.01436 280.18465 326.95177 -83.384874 596.98707 -669.01436 0 477 -669.01436 -669.01436 280.18465 326.95177 -83.384874 596.98707 -669.01436 0 Loop time of 0.0296609 on 1 procs for 1 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.014359426 -669.014359426 -669.014359426 Force two-norm initial, final = 0.770034 0.770034 Force max component initial, final = 0.651941 0.651941 Final line search alpha, max atom move = 1.46282e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027106 | 0.027106 | 0.027106 | 0.0 | 91.39 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 2.42 Comm | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.001295 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477 -669.01914 -669.01914 244.22277 300.0032 -134.68444 567.34956 -669.01914 0 478 -669.01914 -669.01914 244.22277 300.0032 -134.68444 567.34956 -669.01914 0 Loop time of 0.0460989 on 1 procs for 1 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.019138774 -669.019138774 -669.019138774 Force two-norm initial, final = 0.742007 0.742007 Force max component initial, final = 0.619575 0.619575 Final line search alpha, max atom move = 1.53924e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042885 | 0.042885 | 0.042885 | 0.0 | 93.03 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 1.51 Comm | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.001847 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478 -669.02398 -669.02398 204.64514 267.59281 -187.67522 534.01783 -669.02398 0 479 -669.02398 -669.02398 204.64514 267.59281 -187.67522 534.01783 -669.02398 0 Loop time of 0.0219712 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 = -669.023983905 -669.023983905 -669.023983905 Force two-norm initial, final = 0.715299 0.715299 Force max component initial, final = 0.583175 0.583175 Final line search alpha, max atom move = 1.63531e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018362 | 0.018362 | 0.018362 | 0.0 | 83.57 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 4.87 Comm | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001864 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479 -669.02888 -669.02888 161.59403 230.00345 -242.05805 496.83668 -669.02888 0 480 -669.02888 -669.02888 161.59403 230.00345 -242.05805 496.83668 -669.02888 0 Loop time of 0.018295 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 = -669.028876322 -669.028876322 -669.028876322 Force two-norm initial, final = 0.692138 0.692138 Force max component initial, final = 0.542572 0.542572 Final line search alpha, max atom move = 1.75769e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015573 | 0.015573 | 0.015573 | 0.0 | 85.12 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 3.90 Comm | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.00141 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480 -669.0338 -669.0338 115.7308 186.59455 -296.97956 457.57743 -669.0338 0 481 -669.0338 -669.0338 115.7308 186.59455 -296.97956 457.57743 -669.0338 0 Loop time of 0.022259 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 = -669.033798186 -669.033798186 -669.033798186 Force two-norm initial, final = 0.675677 0.675677 Force max component initial, final = 0.499698 0.499698 Final line search alpha, max atom move = 1.9085e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018745 | 0.018745 | 0.018745 | 0.0 | 84.21 Neigh | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 3.93 Comm | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.001942 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481 -669.03873 -669.03873 65.625722 137.69106 -353.12004 412.30615 -669.03873 0 492 -669.04109 -669.04109 127.99937 105.80801 107.21568 170.97442 -669.04109 0 Loop time of 0.040381 on 1 procs for 11 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 = -669.03873001 -669.041086855 -669.041086855 Force two-norm initial, final = 0.666356 0.264007 Force max component initial, final = 0.45026 0.18667 Final line search alpha, max atom move = 1.17528e-07 2.1939e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02775 | 0.02775 | 0.02775 | 0.0 | 68.72 Neigh | 0.0082653 | 0.0082653 | 0.0082653 | 0.0 | 20.47 Comm | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.002873 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492 -669.04633 -669.04633 74.666165 52.446242 49.434103 122.11815 -669.04633 0 494 -669.04634 -669.04634 48.538034 27.667045 24.647641 93.299414 -669.04634 0 Loop time of 0.0223339 on 1 procs for 2 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 = -669.04633428 -669.046335423 -669.046335423 Force two-norm initial, final = 0.182816 0.146466 Force max component initial, final = 0.133354 0.101884 Final line search alpha, max atom move = 3.74415e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018188 | 0.018188 | 0.018188 | 0.0 | 81.44 Neigh | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 6.88 Comm | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.001894 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494 -669.05156 -669.05156 -6.0153833 -29.653604 -32.386546 43.994001 -669.05156 0 498 -669.05168 -669.05168 103.85651 25.913251 21.742119 263.91416 -669.05168 0 Loop time of 0.0311589 on 1 procs for 4 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 = -669.051561729 -669.051684222 -669.051684222 Force two-norm initial, final = 0.129058 0.308701 Force max component initial, final = 0.0480423 0.288213 Final line search alpha, max atom move = 6.42606e-08 1.85207e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024616 | 0.024616 | 0.024616 | 0.0 | 79.00 Neigh | 0.002893 | 0.002893 | 0.002893 | 0.0 | 9.28 Comm | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002612 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498 -669.05688 -669.05688 45.42295 -36.610575 -36.824529 209.70396 -669.05688 0 499 -669.05688 -669.05688 45.42295 -36.610575 -36.824529 209.70396 -669.05688 0 Loop time of 0.018501 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 = -669.056882213 -669.056882213 -669.056882213 Force two-norm initial, final = 0.264571 0.264571 Force max component initial, final = 0.228991 0.228991 Final line search alpha, max atom move = 1.66587e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015304 | 0.015304 | 0.015304 | 0.0 | 82.72 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 5.83 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001515 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499 -669.06201 -669.06201 -15.008572 -103.56387 -94.910193 153.44834 -669.06201 0 500 -669.06203 -669.06203 95.063931 115.46509 115.82502 53.901679 -669.06203 0 501 -669.06203 -669.06203 95.063931 115.46509 115.82502 53.901679 -669.06203 0 Loop time of 0.0172682 on 1 procs for 2 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 = -669.062012039 -669.062027147 -669.062027147 Force two-norm initial, final = 0.26568 0.232654 Force max component initial, final = 0.167562 0.126483 Final line search alpha, max atom move = 2.07207e-07 2.62082e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014018 | 0.014018 | 0.014018 | 0.0 | 81.18 Neigh | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 7.99 Comm | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 3.10 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.07 Other | | 0.001313 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501 -669.06707 -669.06707 33.622738 44.865913 59.31338 -3.3110792 -669.06707 0 502 -669.06707 -669.06707 33.622738 44.865913 59.31338 -3.3110792 -669.06707 0 Loop time of 0.017602 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 = -669.067071104 -669.067071104 -669.067071104 Force two-norm initial, final = 0.17622 0.17622 Force max component initial, final = 0.0647663 0.0647663 Final line search alpha, max atom move = 2.94497e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01561 | 0.01561 | 0.01561 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001455 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502 -669.072 -669.072 -29.430334 -27.921864 2.1511303 -62.520269 -669.072 0 510 -669.07347 -669.07347 19.890451 55.21428 -47.182875 51.639948 -669.07347 0 Loop time of 0.0365291 on 1 procs for 8 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 = -669.0720007 -669.073473608 -669.073473608 Force two-norm initial, final = 0.192135 0.142384 Force max component initial, final = 0.068268 0.0602921 Final line search alpha, max atom move = 3.16351e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027135 | 0.027135 | 0.027135 | 0.0 | 74.28 Neigh | 0.0052986 | 0.0052986 | 0.0052986 | 0.0 | 14.51 Comm | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.12 Other | | 0.00286 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510 -669.07867 -669.07867 -43.202742 -16.651774 -104.96725 -7.9892037 -669.07867 0 512 -669.07868 -669.07868 70.906049 87.885039 36.675474 88.157635 -669.07868 0 Loop time of 0.0199151 on 1 procs for 2 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.078665127 -669.078680842 -669.078680842 Force two-norm initial, final = 0.148511 0.169002 Force max component initial, final = 0.114612 0.0962546 Final line search alpha, max atom move = 3.75865e-07 3.61787e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016581 | 0.016581 | 0.016581 | 0.0 | 83.26 Neigh | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 5.30 Comm | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001689 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512 -669.0837 -669.0837 9.1321836 15.723708 -18.793942 30.466784 -669.0837 0 513 -669.0837 -669.0837 9.1321836 15.723708 -18.793942 30.466784 -669.0837 0 Loop time of 0.0151489 on 1 procs for 1 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.083700337 -669.083700337 -669.083700337 Force two-norm initial, final = 0.0959335 0.0959335 Force max component initial, final = 0.033265 0.033265 Final line search alpha, max atom move = 1.14676e-06 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012775 | 0.012775 | 0.012775 | 0.0 | 84.33 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 4.59 Comm | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001213 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513 -669.08852 -669.08852 -52.282115 -56.043605 -73.369886 -27.432854 -669.08852 0 515 -669.08852 -669.08852 38.782395 36.826539 24.691409 54.829238 -669.08852 0 Loop time of 0.0159271 on 1 procs for 2 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 = -669.08851519 -669.088517024 -669.088517024 Force two-norm initial, final = 0.135635 0.115189 Force max component initial, final = 0.0801084 0.0598633 Final line search alpha, max atom move = 4.79606e-07 2.87108e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013612 | 0.013612 | 0.013612 | 0.0 | 85.46 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 4.26 Comm | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001183 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515 -669.09309 -669.09309 -20.665336 -32.64812 -28.296055 -1.0518317 -669.09309 0 530 -669.09366 -669.09366 148.05518 125.68958 114.60554 203.87041 -669.09366 0 Loop time of 0.053807 on 1 procs for 15 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.093093489 -669.093663394 -669.093663394 Force two-norm initial, final = 0.102508 0.298597 Force max component initial, final = 0.0356455 0.222583 Final line search alpha, max atom move = 1.02929e-07 2.29103e-08 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039747 | 0.039747 | 0.039747 | 0.0 | 73.87 Neigh | 0.0096018 | 0.0096018 | 0.0096018 | 0.0 | 17.84 Comm | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.00283 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530 -669.09802 -669.09802 91.459834 59.738995 64.432045 150.20846 -669.09802 0 531 -669.09802 -669.09802 91.459834 59.738995 64.432045 150.20846 -669.09802 0 Loop time of 0.0357761 on 1 procs for 1 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.098018804 -669.098018804 -669.098018804 Force two-norm initial, final = 0.205595 0.205595 Force max component initial, final = 0.163988 0.163988 Final line search alpha, max atom move = 2.32621e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033412 | 0.033412 | 0.033412 | 0.0 | 93.39 Neigh | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 1.86 Comm | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.001219 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531 -669.10206 -669.10206 38.145231 -1.6134724 16.420401 99.628763 -669.10206 0 532 -669.10206 -669.10206 38.145231 -1.6134724 16.420401 99.628763 -669.10206 0 Loop time of 0.0231359 on 1 procs for 1 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.102062285 -669.102062285 -669.102062285 Force two-norm initial, final = 0.141757 0.141757 Force max component initial, final = 0.108768 0.108768 Final line search alpha, max atom move = 3.50719e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020998 | 0.020998 | 0.020998 | 0.0 | 90.76 Neigh | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 2.91 Comm | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.07 Other | | 0.001053 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532 -669.10576 -669.10576 -10.676946 -57.057814 -28.553855 53.580832 -669.10576 0 533 -669.10576 -669.10576 -10.676946 -57.057814 -28.553855 53.580832 -669.10576 0 Loop time of 0.032042 on 1 procs for 1 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.105757768 -669.105757768 -669.105757768 Force two-norm initial, final = 0.135906 0.135906 Force max component initial, final = 0.0622919 0.0622919 Final line search alpha, max atom move = 6.1239e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02857 | 0.02857 | 0.02857 | 0.0 | 89.17 Neigh | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 3.06 Comm | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.001857 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533 -669.10907 -669.10907 -54.913346 -105.9425 -69.978981 11.181445 -669.10907 0 537 -669.10909 -669.10909 52.233663 28.245864 47.046893 81.408232 -669.10909 0 Loop time of 0.0248899 on 1 procs for 4 steps with 116 atoms 112.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.109070624 -669.109089589 -669.109089589 Force two-norm initial, final = 0.179345 0.155729 Force max component initial, final = 0.115661 0.0888717 Final line search alpha, max atom move = 4.29236e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018822 | 0.018822 | 0.018822 | 0.0 | 75.62 Neigh | 0.0032303 | 0.0032303 | 0.0032303 | 0.0 | 12.98 Comm | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.001981 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537 -669.11198 -669.11198 13.188632 -12.247793 7.9022725 43.911418 -669.11198 0 538 -669.11198 -669.11198 13.188632 -12.247793 7.9022725 43.911418 -669.11198 0 Loop time of 0.01915 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 = -669.111982661 -669.111982661 -669.111982661 Force two-norm initial, final = 0.134301 0.134301 Force max component initial, final = 0.0479377 0.0479377 Final line search alpha, max atom move = 3.9788e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016004 | 0.016004 | 0.016004 | 0.0 | 83.57 Neigh | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 5.34 Comm | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.001539 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538 -669.11442 -669.11442 -19.096457 -43.113544 -27.049437 12.873608 -669.11442 0 544 -669.11456 -669.11456 128.78018 75.36605 105.60959 205.36489 -669.11456 0 Loop time of 0.025141 on 1 procs for 6 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 = -669.114418413 -669.114559719 -669.114559719 Force two-norm initial, final = 0.146021 0.293282 Force max component initial, final = 0.0470667 0.224194 Final line search alpha, max atom move = 1.18787e-07 2.66312e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019631 | 0.019631 | 0.019631 | 0.0 | 78.08 Neigh | 0.0025661 | 0.0025661 | 0.0025661 | 0.0 | 10.21 Comm | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002101 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544 -669.11651 -669.11651 103.44351 53.988939 75.562228 180.77937 -669.11651 0 545 -669.11651 -669.11651 103.44351 53.988939 75.562228 180.77937 -669.11651 0 Loop time of 0.0200021 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 = -669.116512358 -669.116512358 -669.116512358 Force two-norm initial, final = 0.258706 0.258706 Force max component initial, final = 0.197345 0.197345 Final line search alpha, max atom move = 9.66507e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016874 | 0.016874 | 0.016874 | 0.0 | 84.36 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 3.50 Comm | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001828 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545 -669.11793 -669.11793 84.707018 43.839238 47.955534 162.32628 -669.11793 0 546 -669.11793 -669.11793 84.707018 43.839238 47.955534 162.32628 -669.11793 0 Loop time of 0.020988 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 = -669.117934984 -669.117934984 -669.117934984 Force two-norm initial, final = 0.236125 0.236125 Force max component initial, final = 0.177201 0.177201 Final line search alpha, max atom move = 2.15276e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017355 | 0.017355 | 0.017355 | 0.0 | 82.69 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 5.10 Comm | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.00192 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546 -669.11877 -669.11877 73.583257 43.698711 25.434784 151.61628 -669.11877 0 547 -669.11877 -669.11877 73.583257 43.698711 25.434784 151.61628 -669.11877 0 Loop time of 0.016973 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 = -669.118771345 -669.118771345 -669.118771345 Force two-norm initial, final = 0.225273 0.225273 Force max component initial, final = 0.165509 0.165509 Final line search alpha, max atom move = 2.30483e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01432 | 0.01432 | 0.01432 | 0.0 | 84.37 Neigh | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 3.88 Comm | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.12 Other | | 0.001477 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547 -669.11904 -669.11904 70.018174 55.421021 6.7765675 147.85693 -669.11904 0 548 -669.11904 -669.11904 70.018174 55.421021 6.7765675 147.85693 -669.11904 0 Loop time of 0.031306 on 1 procs for 1 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.119042527 -669.119042527 -669.119042527 Force two-norm initial, final = 0.22456 0.22456 Force max component initial, final = 0.161405 0.161405 Final line search alpha, max atom move = 2.36343e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028674 | 0.028674 | 0.028674 | 0.0 | 91.59 Neigh | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 3.25 Comm | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.05 Other | | 0.001161 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548 -669.1187 -669.1187 73.22487 31.737293 36.006462 151.93085 -669.1187 0 549 -669.1187 -669.1187 73.22487 31.737293 36.006462 151.93085 -669.1187 0 Loop time of 0.0473499 on 1 procs for 1 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.118702235 -669.118702235 -669.118702235 Force two-norm initial, final = 0.226039 0.226039 Force max component initial, final = 0.165853 0.165853 Final line search alpha, max atom move = 2.30005e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044055 | 0.044055 | 0.044055 | 0.0 | 93.04 Neigh | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 2.22 Comm | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Other | | 0.001641 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549 -669.11749 -669.11749 84.827011 18.480176 69.565658 166.4352 -669.11749 0 550 -669.11749 -669.11749 84.827011 18.480176 69.565658 166.4352 -669.11749 0 Loop time of 0.0390859 on 1 procs for 1 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.117489229 -669.117489229 -669.117489229 Force two-norm initial, final = 0.246202 0.246202 Force max component initial, final = 0.181686 0.181686 Final line search alpha, max atom move = 1.0498e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019083 | 0.019083 | 0.019083 | 0.0 | 48.82 Neigh | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 2.69 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 43.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.06 Other | | 0.002076 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550 -669.11549 -669.11549 102.39049 15.03501 105.49772 186.63874 -669.11549 0 551 -669.11549 -669.11549 102.39049 15.03501 105.49772 186.63874 -669.11549 0 Loop time of 0.034349 on 1 procs for 1 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.115487333 -669.115487333 -669.115487333 Force two-norm initial, final = 0.278257 0.278257 Force max component initial, final = 0.203741 0.203741 Final line search alpha, max atom move = 9.36164e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031345 | 0.031345 | 0.031345 | 0.0 | 91.25 Neigh | 0.001034 | 0.001034 | 0.001034 | 0.0 | 3.01 Comm | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001442 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551 -669.11274 -669.11274 129.34103 21.831675 146.70105 219.49036 -669.11274 0 552 -669.11274 -669.11274 129.34103 21.831675 146.70105 219.49036 -669.11274 0 Loop time of 0.0430219 on 1 procs for 1 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.112735387 -669.112735387 -669.112735387 Force two-norm initial, final = 0.328156 0.328156 Force max component initial, final = 0.239603 0.239603 Final line search alpha, max atom move = 7.96046e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04076 | 0.04076 | 0.04076 | 0.0 | 94.74 Neigh | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 1.54 Comm | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Other | | 0.001143 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552 -669.10928 -669.10928 161.74135 37.5882 190.72271 256.91315 -669.10928 0 554 -669.10928 -669.10928 -57.742473 -154.97225 -35.374275 17.119104 -669.10928 0 Loop time of 0.0396969 on 1 procs for 2 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.109277949 -669.109278097 -669.109278097 Force two-norm initial, final = 0.387276 0.237889 Force max component initial, final = 0.280455 0.169185 Final line search alpha, max atom move = 1.20559e-07 2.03968e-08 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035308 | 0.035308 | 0.035308 | 0.0 | 88.94 Neigh | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 2.61 Comm | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.00252 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554 -669.10517 -669.10517 -18.351898 -130.83466 11.656854 64.122108 -669.10517 0 579 -669.10729 -669.10729 -3.5514761 -33.631002 -4.1600005 27.136574 -669.10729 0 Loop time of 0.110043 on 1 procs for 25 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.105166283 -669.107291536 -669.107291536 Force two-norm initial, final = 0.234005 0.0735286 Force max component initial, final = 0.142835 0.036717 Final line search alpha, max atom move = 2.07789e-06 7.62939e-08 Iterations, force evaluations = 25 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084108 | 0.084108 | 0.084108 | 0.0 | 76.43 Neigh | 0.0081429 | 0.0081429 | 0.0081429 | 0.0 | 7.40 Comm | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.05 Other | | 0.01597 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579 -669.10269 -669.10269 42.803874 1.3177749 45.603491 81.490356 -669.10269 0 583 -669.10269 -669.10269 33.227464 -6.6587749 35.935941 70.405225 -669.10269 0 Loop time of 0.0522912 on 1 procs for 4 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.102691962 -669.102692298 -669.102692298 Force two-norm initial, final = 0.118438 0.105505 Force max component initial, final = 0.0889624 0.0768609 Final line search alpha, max atom move = 9.92623e-07 7.62939e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033627 | 0.033627 | 0.033627 | 0.0 | 64.31 Neigh | 0.0034261 | 0.0034261 | 0.0034261 | 0.0 | 6.55 Comm | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.06 Other | | 0.01429 | | | 27.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583 -669.09755 -669.09755 84.534448 33.83674 88.227507 131.5391 -669.09755 0 584 -669.09755 -669.09755 84.534448 33.83674 88.227507 131.5391 -669.09755 0 Loop time of 0.060411 on 1 procs for 1 steps with 116 atoms 26.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.097548122 -669.097548122 -669.097548122 Force two-norm initial, final = 0.190111 0.190111 Force max component initial, final = 0.143601 0.143601 Final line search alpha, max atom move = 2.65646e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041928 | 0.041928 | 0.041928 | 0.0 | 69.40 Neigh | 0.016646 | 0.016646 | 0.016646 | 0.0 | 27.55 Comm | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.03 Other | | 0.001326 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584 -669.09191 -669.09191 139.74932 79.891058 143.60991 195.747 -669.09191 0 585 -669.09191 -669.09191 139.74932 79.891058 143.60991 195.747 -669.09191 0 Loop time of 0.0601439 on 1 procs for 1 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.091906916 -669.091906916 -669.091906916 Force two-norm initial, final = 0.291395 0.291395 Force max component initial, final = 0.213696 0.213696 Final line search alpha, max atom move = 8.92552e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056768 | 0.056768 | 0.056768 | 0.0 | 94.39 Neigh | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 1.76 Comm | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Other | | 0.001704 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585 -669.08582 -669.08582 198.83884 130.67965 200.26291 265.57398 -669.08582 0 586 -669.08582 -669.08582 198.83884 130.67965 200.26291 265.57398 -669.08582 0 Loop time of 0.043622 on 1 procs for 1 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.085818524 -669.085818524 -669.085818524 Force two-norm initial, final = 0.403212 0.403212 Force max component initial, final = 0.289926 0.289926 Final line search alpha, max atom move = 6.57874e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041372 | 0.041372 | 0.041372 | 0.0 | 94.84 Neigh | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 1.53 Comm | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.02 Other | | 0.001137 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586 -669.07934 -669.07934 262.02842 185.54537 258.98992 341.54998 -669.07934 0 587 -669.07934 -669.07934 262.02842 185.54537 258.98992 341.54998 -669.07934 0 Loop time of 0.039562 on 1 procs for 1 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.079335134 -669.079335134 -669.079335134 Force two-norm initial, final = 0.52444 0.52444 Force max component initial, final = 0.372869 0.372869 Final line search alpha, max atom move = 2.55767e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036888 | 0.036888 | 0.036888 | 0.0 | 93.24 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 1.75 Comm | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Other | | 0.001438 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587 -669.0725 -669.0725 327.66755 242.1295 320.82733 420.04582 -669.0725 0 588 -669.0725 -669.0725 327.66755 242.1295 320.82733 420.04582 -669.0725 0 Loop time of 0.0393839 on 1 procs for 1 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.072502989 -669.072502989 -669.072502989 Force two-norm initial, final = 0.651159 0.651159 Force max component initial, final = 0.458562 0.458562 Final line search alpha, max atom move = 2.07971e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035425 | 0.035425 | 0.035425 | 0.0 | 89.95 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 2.69 Comm | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002172 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588 -669.06537 -669.06537 395.19632 300.20802 383.3013 502.07963 -669.06537 0 589 -669.06537 -669.06537 395.19632 300.20802 383.3013 502.07963 -669.06537 0 Loop time of 0.0317531 on 1 procs for 1 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.06536787 -669.06536787 -669.06536787 Force two-norm initial, final = 0.78213 0.78213 Force max component initial, final = 0.548118 0.548118 Final line search alpha, max atom move = 1.73991e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028532 | 0.028532 | 0.028532 | 0.0 | 89.86 Neigh | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 3.22 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.001594 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589 -669.05798 -669.05798 462.56575 358.61284 445.21505 583.86935 -669.05798 0 590 -669.05798 -669.05798 462.56575 358.61284 445.21505 583.86935 -669.05798 0 Loop time of 0.050981 on 1 procs for 1 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.057979807 -669.057979807 -669.057979807 Force two-norm initial, final = 0.913019 0.913019 Force max component initial, final = 0.637408 0.637408 Final line search alpha, max atom move = 1.49618e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033902 | 0.033902 | 0.033902 | 0.0 | 66.50 Neigh | 0.014544 | 0.014544 | 0.014544 | 0.0 | 28.53 Comm | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.001852 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590 -669.05038 -669.05038 531.78997 415.62104 509.6651 670.08378 -669.05038 0 592 -669.05038 -669.05038 531.72713 415.56031 509.60224 670.01884 -669.05038 0 Loop time of 0.0966301 on 1 procs for 2 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.050378641 -669.050378655 -669.050378655 Force two-norm initial, final = 1.04843 1.04832 Force max component initial, final = 0.731528 0.731457 Final line search alpha, max atom move = 6.51901e-09 4.76837e-09 Iterations, force evaluations = 2 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081914 | 0.081914 | 0.081914 | 0.0 | 84.77 Neigh | 0.0021124 | 0.0021124 | 0.0021124 | 0.0 | 2.19 Comm | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.06 Other | | 0.01113 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592 -669.04261 -669.04261 599.91809 471.12966 573.98055 754.64405 -669.04261 0 594 -669.04261 -669.04261 432.7833 309.25708 406.89011 582.20272 -669.04261 0 Loop time of 0.0524662 on 1 procs for 2 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.042606803 -669.042607479 -669.042607479 Force two-norm initial, final = 1.18178 0.880906 Force max component initial, final = 0.823842 0.635611 Final line search alpha, max atom move = 1.50041e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047578 | 0.047578 | 0.047578 | 0.0 | 90.68 Neigh | 0.0020463 | 0.0020463 | 0.0020463 | 0.0 | 3.90 Comm | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Other | | 0.002072 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594 -669.03471 -669.03471 500.80434 361.72555 471.31697 669.37051 -669.03471 0 595 -669.03471 -669.03471 500.80434 361.72555 471.31697 669.37051 -669.03471 0 Loop time of 0.049665 on 1 procs for 1 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.034709848 -669.034709848 -669.034709848 Force two-norm initial, final = 1.01457 1.01457 Force max component initial, final = 0.730793 0.730793 Final line search alpha, max atom move = 6.52493e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046077 | 0.046077 | 0.046077 | 0.0 | 92.78 Neigh | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 1.38 Comm | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Other | | 0.002137 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595 -669.02672 -669.02672 567.03179 410.77202 535.73884 754.58452 -669.02672 0 600 -669.0273 -669.0273 637.57465 522.29209 568.7428 821.68906 -669.0273 0 607 -669.03019 -669.03019 15.757491 -3.3805043 -13.825644 64.47862 -669.03019 0 Loop time of 0.045387 on 1 procs for 12 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 = -669.02671586 -669.030190912 -669.030190912 Force two-norm initial, final = 1.14518 0.128494 Force max component initial, final = 0.823827 0.0703979 Final line search alpha, max atom move = 6.21127e-07 4.3726e-08 Iterations, force evaluations = 12 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031941 | 0.031941 | 0.031941 | 0.0 | 70.38 Neigh | 0.008321 | 0.008321 | 0.008321 | 0.0 | 18.33 Comm | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 3.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003501 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607 -669.02274 -669.02274 82.519668 46.256689 49.026564 152.27575 -669.02274 0 608 -669.02274 -669.02274 82.519668 46.256689 49.026564 152.27575 -669.02274 0 Loop time of 0.0202811 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 = -669.022736336 -669.022736336 -669.022736336 Force two-norm initial, final = 0.213324 0.213324 Force max component initial, final = 0.166285 0.166285 Final line search alpha, max atom move = 2.29408e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016849 | 0.016849 | 0.016849 | 0.0 | 83.08 Neigh | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 5.04 Comm | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001789 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608 -669.01524 -669.01524 146.92041 91.529466 111.59387 237.63791 -669.01524 0 609 -669.01524 -669.01524 146.92041 91.529466 111.59387 237.63791 -669.01524 0 Loop time of 0.0166349 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 = -669.015243288 -669.015243288 -669.015243288 Force two-norm initial, final = 0.327257 0.327257 Force max component initial, final = 0.2595 0.2595 Final line search alpha, max atom move = 7.3501e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014188 | 0.014188 | 0.014188 | 0.0 | 85.29 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 4.19 Comm | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.13 Other | | 0.001252 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609 -669.00774 -669.00774 209.46958 132.05123 173.28801 323.06951 -669.00774 0 610 -669.00774 -669.00774 209.46958 132.05123 173.28801 323.06951 -669.00774 0 Loop time of 0.023077 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 = -669.00774193 -669.00774193 -669.00774193 Force two-norm initial, final = 0.446992 0.446992 Force max component initial, final = 0.352791 0.352791 Final line search alpha, max atom move = 5.40646e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019289 | 0.019289 | 0.019289 | 0.0 | 83.58 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 4.61 Comm | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.002006 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610 -669.00026 -669.00026 270.12395 168.12294 234.55331 407.69559 -669.00026 0 611 -669.00026 -669.00026 270.12395 168.12294 234.55331 407.69559 -669.00026 0 Loop time of 0.021127 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 = -669.000255045 -669.000255045 -669.000255045 Force two-norm initial, final = 0.566882 0.566882 Force max component initial, final = 0.445202 0.445202 Final line search alpha, max atom move = 2.14211e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018007 | 0.018007 | 0.018007 | 0.0 | 85.23 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 3.36 Comm | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001791 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611 -668.99281 -668.99281 327.40814 198.67822 294.35685 489.18936 -668.99281 0 612 -668.99281 -668.99281 327.40814 198.67822 294.35685 489.18936 -668.99281 0 Loop time of 0.0227129 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 = -668.992809139 -668.992809139 -668.992809139 Force two-norm initial, final = 0.68245 0.68245 Force max component initial, final = 0.534193 0.534193 Final line search alpha, max atom move = 1.78526e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019218 | 0.019218 | 0.019218 | 0.0 | 84.61 Neigh | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 4.24 Comm | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.001856 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612 -668.98543 -668.98543 382.36432 224.88303 353.79894 568.41099 -668.98543 0 613 -668.98543 -668.98543 382.36432 224.88303 353.79894 568.41099 -668.98543 0 Loop time of 0.0231991 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 = -668.985426128 -668.985426128 -668.985426128 Force two-norm initial, final = 0.794979 0.794979 Force max component initial, final = 0.620703 0.620703 Final line search alpha, max atom move = 1.53644e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019457 | 0.019457 | 0.019457 | 0.0 | 83.87 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 4.71 Comm | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001964 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613 -668.97813 -668.97813 434.70564 245.77738 411.15649 647.18304 -668.97813 0 615 -668.97814 -668.97814 248.84806 72.938062 225.7647 447.8414 -668.97814 0 Loop time of 0.025213 on 1 procs for 2 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.97812814 -668.978135109 -668.978135109 Force two-norm initial, final = 0.904664 0.593019 Force max component initial, final = 0.706722 0.489058 Final line search alpha, max atom move = 1.95002e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02068 | 0.02068 | 0.02068 | 0.0 | 82.02 Neigh | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 6.92 Comm | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.002033 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615 -668.97095 -668.97095 297.98603 89.586129 281.41765 522.95432 -668.97095 0 617 -668.97095 -668.97095 157.63743 -34.413524 141.64377 365.68203 -668.97095 0 Loop time of 0.024308 on 1 procs for 2 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.970946239 -668.970954987 -668.970954987 Force two-norm initial, final = 0.696023 0.488968 Force max component initial, final = 0.571103 0.399359 Final line search alpha, max atom move = 4.77603e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019911 | 0.019911 | 0.019911 | 0.0 | 81.91 Neigh | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 6.62 Comm | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.14 Other | | 0.002026 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617 -668.96389 -668.96389 203.71609 -22.394816 195.15015 438.39293 -668.96389 0 618 -668.96389 -668.96389 203.71609 -22.394816 195.15015 438.39293 -668.96389 0 Loop time of 0.0199971 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 = -668.963893266 -668.963893266 -668.963893266 Force two-norm initial, final = 0.582297 0.582297 Force max component initial, final = 0.47878 0.47878 Final line search alpha, max atom move = 1.99188e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016776 | 0.016776 | 0.016776 | 0.0 | 83.89 Neigh | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 4.90 Comm | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001641 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618 -668.95697 -668.95697 247.99237 -13.831201 248.38699 509.42132 -668.95697 0 619 -668.95697 -668.95697 247.99237 -13.831201 248.38699 509.42132 -668.95697 0 Loop time of 0.0238371 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 = -668.956974045 -668.956974045 -668.956974045 Force two-norm initial, final = 0.676349 0.676349 Force max component initial, final = 0.556352 0.556352 Final line search alpha, max atom move = 1.71416e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019899 | 0.019899 | 0.019899 | 0.0 | 83.48 Neigh | 0.001121 | 0.001121 | 0.001121 | 0.0 | 4.70 Comm | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002105 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619 -668.95021 -668.95021 288.57049 -9.2276897 298.79601 576.14314 -668.95021 0 620 -668.95021 -668.95021 288.57049 -9.2276897 298.79601 576.14314 -668.95021 0 Loop time of 0.0213981 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 = -668.950213305 -668.950213305 -668.950213305 Force two-norm initial, final = 0.766332 0.766332 Force max component initial, final = 0.629221 0.629221 Final line search alpha, max atom move = 1.51564e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017906 | 0.017906 | 0.017906 | 0.0 | 83.68 Neigh | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 4.79 Comm | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001838 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620 -668.94363 -668.94363 327.357 -8.0162682 347.67288 642.4144 -668.94363 0 621 -668.94363 -668.94363 327.357 -8.0162682 347.67288 642.4144 -668.94363 0 Loop time of 0.0216181 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 = -668.943627746 -668.943627746 -668.943627746 Force two-norm initial, final = 0.855834 0.855834 Force max component initial, final = 0.701597 0.701597 Final line search alpha, max atom move = 1.35929e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018461 | 0.018461 | 0.018461 | 0.0 | 85.40 Neigh | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 3.36 Comm | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001807 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621 -668.93723 -668.93723 363.10955 -10.007662 394.00054 705.33578 -668.93723 0 622 -668.93723 -668.93723 363.10955 -10.007662 394.00054 705.33578 -668.93723 0 Loop time of 0.0223131 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 = -668.937231941 -668.937231941 -668.937231941 Force two-norm initial, final = 0.941342 0.941342 Force max component initial, final = 0.770315 0.770315 Final line search alpha, max atom move = 1.23803e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018646 | 0.018646 | 0.018646 | 0.0 | 83.57 Neigh | 0.001009 | 0.001009 | 0.001009 | 0.0 | 4.52 Comm | 0.000705 | 0.000705 | 0.000705 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.001927 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622 -668.93104 -668.93104 395.98078 -14.363691 438.06812 764.23792 -668.93104 0 623 -668.93104 -668.93104 395.98078 -14.363691 438.06812 764.23792 -668.93104 0 Loop time of 0.0235131 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 = -668.931041362 -668.931041362 -668.931041362 Force two-norm initial, final = 1.02218 1.02218 Force max component initial, final = 0.834644 0.834644 Final line search alpha, max atom move = 1.14261e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0196 | 0.0196 | 0.0196 | 0.0 | 83.36 Neigh | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 4.63 Comm | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.12 Other | | 0.002126 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623 -668.92507 -668.92507 427.1669 -20.343738 480.4821 821.36232 -668.92507 0 652 -668.93552 -668.93552 231.42052 263.92593 159.94922 270.38641 -668.93552 0 Loop time of 0.0720429 on 1 procs for 29 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.925069639 -668.935524759 -668.935524759 Force two-norm initial, final = 1.10067 0.488755 Force max component initial, final = 0.897031 0.295236 Final line search alpha, max atom move = 3.23021e-08 9.53674e-09 Iterations, force evaluations = 29 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05101 | 0.05101 | 0.05101 | 0.0 | 70.81 Neigh | 0.01298 | 0.01298 | 0.01298 | 0.0 | 18.02 Comm | 0.0025001 | 0.0025001 | 0.0025001 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.09 Other | | 0.005486 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652 -668.93043 -668.93043 262.77977 259.99579 200.12395 328.21957 -668.93043 0 653 -668.93043 -668.93043 262.77977 259.99579 200.12395 328.21957 -668.93043 0 Loop time of 0.0195649 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.930431611 -668.930431611 -668.930431611 Force two-norm initial, final = 0.546829 0.546829 Force max component initial, final = 0.358509 0.358509 Final line search alpha, max atom move = 2.66011e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016472 | 0.016472 | 0.016472 | 0.0 | 84.19 Neigh | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 4.39 Comm | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001646 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653 -668.92556 -668.92556 291.17892 253.48694 237.19327 382.85655 -668.92556 0 654 -668.92556 -668.92556 291.17892 253.48694 237.19327 382.85655 -668.92556 0 Loop time of 0.0236881 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 = -668.925556969 -668.925556969 -668.925556969 Force two-norm initial, final = 0.604175 0.604175 Force max component initial, final = 0.418189 0.418189 Final line search alpha, max atom move = 2.28049e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019994 | 0.019994 | 0.019994 | 0.0 | 84.41 Neigh | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 4.34 Comm | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.001986 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654 -668.92091 -668.92091 318.16742 246.3744 272.67277 435.4551 -668.92091 0 655 -668.92091 -668.92091 318.16742 246.3744 272.67277 435.4551 -668.92091 0 Loop time of 0.020263 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 = -668.920912109 -668.920912109 -668.920912109 Force two-norm initial, final = 0.662066 0.662066 Force max component initial, final = 0.475641 0.475641 Final line search alpha, max atom move = 2.00503e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016867 | 0.016867 | 0.016867 | 0.0 | 83.24 Neigh | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 5.04 Comm | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001725 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655 -668.91651 -668.91651 342.24145 238.02383 305.17593 483.5246 -668.91651 0 656 -668.91651 -668.91651 342.24145 238.02383 305.17593 483.5246 -668.91651 0 Loop time of 0.019598 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 = -668.916507238 -668.916507238 -668.916507238 Force two-norm initial, final = 0.716487 0.716487 Force max component initial, final = 0.528147 0.528147 Final line search alpha, max atom move = 1.8057e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016648 | 0.016648 | 0.016648 | 0.0 | 84.95 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 3.60 Comm | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001667 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656 -668.91235 -668.91235 364.49552 229.23717 335.73719 528.51219 -668.91235 0 657 -668.91235 -668.91235 364.49552 229.23717 335.73719 528.51219 -668.91235 0 Loop time of 0.0212061 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 = -668.912354648 -668.912354648 -668.912354648 Force two-norm initial, final = 0.768769 0.768769 Force max component initial, final = 0.577286 0.577286 Final line search alpha, max atom move = 1.652e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017714 | 0.017714 | 0.017714 | 0.0 | 83.53 Neigh | 0.001018 | 0.001018 | 0.001018 | 0.0 | 4.80 Comm | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001822 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657 -668.90846 -668.90846 384.77441 219.8936 363.52484 570.9048 -668.90846 0 658 -668.90846 -668.90846 384.77441 219.8936 363.52484 570.9048 -668.90846 0 Loop time of 0.023438 on 1 procs for 1 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.908464203 -668.908464203 -668.908464203 Force two-norm initial, final = 0.818365 0.818365 Force max component initial, final = 0.623591 0.623591 Final line search alpha, max atom move = 1.52933e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01958 | 0.01958 | 0.01958 | 0.0 | 83.54 Neigh | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 4.20 Comm | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002162 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658 -668.90484 -668.90484 403.18321 210.31149 388.92621 610.31192 -668.90484 0 661 -668.90492 -668.90492 106.96574 243.988 131.00805 -54.09884 -668.90492 0 Loop time of 0.0291951 on 1 procs for 3 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 = -668.904842755 -668.904916115 -668.904916115 Force two-norm initial, final = 0.864932 0.403624 Force max component initial, final = 0.666635 0.266586 Final line search alpha, max atom move = 6.11552e-08 1.63031e-08 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022661 | 0.022661 | 0.022661 | 0.0 | 77.62 Neigh | 0.0030851 | 0.0030851 | 0.0030851 | 0.0 | 10.57 Comm | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.12 Other | | 0.002453 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15697 ave 15697 max 15697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15697 Ave neighs/atom = 135.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661 -668.90159 -668.90159 124.05899 235.35027 154.67881 -17.852097 -668.90159 0 662 -668.90159 -668.90159 124.05899 235.35027 154.67881 -17.852097 -668.90159 0 Loop time of 0.0204229 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 = -668.901589376 -668.901589376 -668.901589376 Force two-norm initial, final = 0.409668 0.409668 Force max component initial, final = 0.257099 0.257099 Final line search alpha, max atom move = 7.41873e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0179 | 0.0179 | 0.0179 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001938 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15697 ave 15697 max 15697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15697 Ave neighs/atom = 135.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662 -668.89855 -668.89855 138.73089 226.12388 175.13962 14.929186 -668.89855 0 663 -668.89855 -668.89855 138.73089 226.12388 175.13962 14.929186 -668.89855 0 Loop time of 0.0189509 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 = -668.898547644 -668.898547644 -668.898547644 Force two-norm initial, final = 0.418877 0.418877 Force max component initial, final = 0.24702 0.24702 Final line search alpha, max atom move = 3.86072e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0167 | 0.0167 | 0.0167 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001679 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663 -668.89581 -668.89581 152.00017 217.77443 193.64684 44.579252 -668.89581 0 664 -668.89581 -668.89581 152.00017 217.77443 193.64684 44.579252 -668.89581 0 Loop time of 0.0222468 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 = -668.895810434 -668.895810434 -668.895810434 Force two-norm initial, final = 0.431357 0.431357 Force max component initial, final = 0.237899 0.237899 Final line search alpha, max atom move = 4.00874e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019466 | 0.019466 | 0.019466 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.14 Other | | 0.00214 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15713 ave 15713 max 15713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15713 Ave neighs/atom = 135.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664 -668.89336 -668.89336 163.61032 210.11934 209.42063 71.291004 -668.89336 0 665 -668.89336 -668.89336 163.61032 210.11934 209.42063 71.291004 -668.89336 0 Loop time of 0.017602 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 = -668.893359182 -668.893359182 -668.893359182 Force two-norm initial, final = 0.445065 0.445065 Force max component initial, final = 0.229536 0.229536 Final line search alpha, max atom move = 4.15478e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015584 | 0.015584 | 0.015584 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001522 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15713 ave 15713 max 15713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15713 Ave neighs/atom = 135.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665 -668.89121 -668.89121 172.90252 202.88897 222.58664 93.231937 -668.89121 0 666 -668.89121 -668.89121 172.90252 202.88897 222.58664 93.231937 -668.89121 0 Loop time of 0.0206981 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 = -668.891211532 -668.891211532 -668.891211532 Force two-norm initial, final = 0.458274 0.458274 Force max component initial, final = 0.243156 0.243156 Final line search alpha, max atom move = 3.92207e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018144 | 0.018144 | 0.018144 | 0.0 | 87.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001943 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15713 ave 15713 max 15713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15713 Ave neighs/atom = 135.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666 -668.88937 -668.88937 181.56707 197.22428 233.43681 114.04014 -668.88937 0 667 -668.88937 -668.88937 181.56707 197.22428 233.43681 114.04014 -668.88937 0 Loop time of 0.017906 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 = -668.88937199 -668.88937199 -668.88937199 Force two-norm initial, final = 0.471955 0.471955 Force max component initial, final = 0.255009 0.255009 Final line search alpha, max atom move = 3.73977e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015833 | 0.015833 | 0.015833 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001572 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15697 ave 15697 max 15697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15697 Ave neighs/atom = 135.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667 -668.88784 -668.88784 188.89881 192.81453 242.35783 131.52408 -668.88784 0 668 -668.88784 -668.88784 188.89881 192.81453 242.35783 131.52408 -668.88784 0 Loop time of 0.0177269 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 = -668.887844304 -668.887844304 -668.887844304 Force two-norm initial, final = 0.484893 0.484893 Force max component initial, final = 0.264754 0.264754 Final line search alpha, max atom move = 3.60211e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015664 | 0.015664 | 0.015664 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.06 Other | | 0.001534 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15697 ave 15697 max 15697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15697 Ave neighs/atom = 135.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668 -668.88663 -668.88663 193.47405 188.92869 247.81381 143.67964 -668.88663 0 669 -668.88663 -668.88663 193.47405 188.92869 247.81381 143.67964 -668.88663 0 Loop time of 0.0162129 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 = -668.886631953 -668.886631953 -668.886631953 Force two-norm initial, final = 0.49435 0.49435 Force max component initial, final = 0.270714 0.270714 Final line search alpha, max atom move = 3.52281e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014337 | 0.014337 | 0.014337 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001426 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15697 ave 15697 max 15697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15697 Ave neighs/atom = 135.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669 -668.88574 -668.88574 197.37558 186.30681 251.17762 154.6423 -668.88574 0 670 -668.88574 -668.88574 197.37558 186.30681 251.17762 154.6423 -668.88574 0 Loop time of 0.0177729 on 1 procs for 1 steps with 116 atoms 112.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.885736438 -668.885736438 -668.885736438 Force two-norm initial, final = 0.502833 0.502833 Force max component initial, final = 0.274389 0.274389 Final line search alpha, max atom move = 3.47563e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015666 | 0.015666 | 0.015666 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001554 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670 -668.88516 -668.88516 198.2338 183.97493 251.28585 159.44062 -668.88516 0 671 -668.88516 -668.88516 198.2338 183.97493 251.28585 159.44062 -668.88516 0 Loop time of 0.0195081 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.885160343 -668.885160343 -668.885160343 Force two-norm initial, final = 0.506897 0.506897 Force max component initial, final = 0.274507 0.274507 Final line search alpha, max atom move = 3.47413e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017102 | 0.017102 | 0.017102 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001804 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671 -668.88491 -668.88491 199.23639 184.57347 250.01858 163.11714 -668.88491 0 672 -668.88491 -668.88491 199.23639 184.57347 250.01858 163.11714 -668.88491 0 Loop time of 0.0197959 on 1 procs for 1 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.884905211 -668.884905211 -668.884905211 Force two-norm initial, final = 0.511058 0.511058 Force max component initial, final = 0.273123 0.273123 Final line search alpha, max atom move = 3.49174e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017421 | 0.017421 | 0.017421 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001807 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672 -668.88497 -668.88497 198.1501 185.50538 245.51177 163.43316 -668.88497 0 673 -668.88497 -668.88497 198.1501 185.50538 245.51177 163.43316 -668.88497 0 Loop time of 0.0202889 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 = -668.884969691 -668.884969691 -668.884969691 Force two-norm initial, final = 0.511867 0.511867 Force max component initial, final = 0.2682 0.2682 Final line search alpha, max atom move = 3.55584e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017811 | 0.017811 | 0.017811 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.001853 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673 -668.88535 -668.88535 195.14965 187.48344 238.73987 159.22565 -668.88535 0 674 -668.88535 -668.88535 195.14965 187.48344 238.73987 159.22565 -668.88535 0 Loop time of 0.0221341 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 = -668.885353113 -668.885353113 -668.885353113 Force two-norm initial, final = 0.509938 0.509938 Force max component initial, final = 0.260802 0.260802 Final line search alpha, max atom move = 3.6567e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019379 | 0.019379 | 0.019379 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.002099 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674 -668.88605 -668.88605 190.15629 190.19577 228.72404 151.54906 -668.88605 0 675 -668.88605 -668.88605 190.15629 190.19577 228.72404 151.54906 -668.88605 0 Loop time of 0.0225849 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 = -668.886054699 -668.886054699 -668.886054699 Force two-norm initial, final = 0.505137 0.505137 Force max component initial, final = 0.24986 0.24986 Final line search alpha, max atom move = 3.81683e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019783 | 0.019783 | 0.019783 | 0.0 | 87.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.17 Other | | 0.002141 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675 -668.88707 -668.88707 184.1117 194.49843 216.95147 140.8852 -668.88707 0 676 -668.88707 -668.88707 184.1117 194.49843 216.95147 140.8852 -668.88707 0 Loop time of 0.020113 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 = -668.88707175 -668.88707175 -668.88707175 Force two-norm initial, final = 0.499352 0.499352 Force max component initial, final = 0.237 0.237 Final line search alpha, max atom move = 4.02394e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017646 | 0.017646 | 0.017646 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001891 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676 -668.8884 -668.8884 176.72034 199.97126 202.56172 127.62805 -668.8884 0 677 -668.8884 -668.8884 176.72034 199.97126 202.56172 127.62805 -668.8884 0 Loop time of 0.045716 on 1 procs for 1 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.888401299 -668.888401299 -668.888401299 Force two-norm initial, final = 0.492464 0.492464 Force max component initial, final = 0.22128 0.22128 Final line search alpha, max atom move = 4.3098e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031064 | 0.031064 | 0.031064 | 0.0 | 67.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Other | | 0.01407 | | | 30.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677 -668.89004 -668.89004 166.77999 205.6641 185.49242 109.18345 -668.89004 0 678 -668.89004 -668.89004 166.77999 205.6641 185.49242 109.18345 -668.89004 0 Loop time of 0.0463011 on 1 procs for 1 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.890039608 -668.890039608 -668.890039608 Force two-norm initial, final = 0.483573 0.483573 Force max component initial, final = 0.22467 0.22467 Final line search alpha, max atom move = 4.24479e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02847 | 0.02847 | 0.02847 | 0.0 | 61.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Other | | 0.01729 | | | 37.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678 -668.89198 -668.89198 155.85469 212.29169 165.93126 89.341116 -668.89198 0 679 -668.89198 -668.89198 155.85469 212.29169 165.93126 89.341116 -668.89198 0 Loop time of 0.030447 on 1 procs for 1 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.891982267 -668.891982267 -668.891982267 Force two-norm initial, final = 0.475206 0.475206 Force max component initial, final = 0.23191 0.23191 Final line search alpha, max atom move = 4.11227e-08 9.53674e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027675 | 0.027675 | 0.027675 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002131 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15714 ave 15714 max 15714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15714 Ave neighs/atom = 135.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679 -668.89422 -668.89422 143.04685 219.62263 144.02041 65.497507 -668.89422 0 680 -668.89422 -668.89422 143.04685 219.62263 144.02041 65.497507 -668.89422 0 Loop time of 0.0483408 on 1 procs for 1 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.894223646 -668.894223646 -668.894223646 Force two-norm initial, final = 0.467465 0.467465 Force max component initial, final = 0.239918 0.239918 Final line search alpha, max atom move = 3.975e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045886 | 0.045886 | 0.045886 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.06 Other | | 0.001863 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15714 ave 15714 max 15714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15714 Ave neighs/atom = 135.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680 -668.89676 -668.89676 127.47114 226.61699 119.23473 36.561702 -668.89676 0 681 -668.89676 -668.89676 127.47114 226.61699 119.23473 36.561702 -668.89676 0 Loop time of 0.0385079 on 1 procs for 1 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.8967581 -668.8967581 -668.8967581 Force two-norm initial, final = 0.460525 0.460525 Force max component initial, final = 0.247559 0.247559 Final line search alpha, max atom move = 3.85232e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035691 | 0.035691 | 0.035691 | 0.0 | 92.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.002156 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15714 ave 15714 max 15714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15714 Ave neighs/atom = 135.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681 -668.89957 -668.89957 111.36236 234.48269 92.674768 6.9296319 -668.89957 0 682 -668.89957 -668.89957 111.36236 234.48269 92.674768 6.9296319 -668.89957 0 Loop time of 0.0448329 on 1 procs for 1 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.899567088 -668.899567088 -668.899567088 Force two-norm initial, final = 0.457573 0.457573 Force max component initial, final = 0.256151 0.256151 Final line search alpha, max atom move = 3.72309e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042418 | 0.042418 | 0.042418 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.001836 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682 -668.90267 -668.90267 92.873746 241.79357 63.647781 -26.820115 -668.90267 0 691 -668.908 -668.908 58.221182 -12.257078 -24.497879 211.4185 -668.908 0 Loop time of 0.060709 on 1 procs for 9 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.90266577 -668.907995581 -668.907995581 Force two-norm initial, final = 0.458223 0.259774 Force max component initial, final = 0.264138 0.231002 Final line search alpha, max atom move = 1.70397e-07 3.9362e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052326 | 0.052326 | 0.052326 | 0.0 | 86.19 Neigh | 0.0058739 | 0.0058739 | 0.0058739 | 0.0 | 9.68 Comm | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.04 Other | | 0.001699 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3679 ave 3679 max 3679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691 -668.9114 -668.9114 36.576654 -5.9899477 -56.151731 171.87164 -668.9114 0 692 -668.9114 -668.9114 36.576654 -5.9899477 -56.151731 171.87164 -668.9114 0 Loop time of 0.0281301 on 1 procs for 1 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.91140485 -668.91140485 -668.91140485 Force two-norm initial, final = 0.230431 0.230431 Force max component initial, final = 0.187758 0.187758 Final line search alpha, max atom move = 2.03171e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026007 | 0.026007 | 0.026007 | 0.0 | 92.45 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 2.45 Comm | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.05 Other | | 0.001009 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692 -668.91506 -668.91506 13.11449 0.20208633 -89.173252 128.31464 -668.91506 0 695 -668.91508 -668.91508 125.2883 128.20024 120.25253 127.41212 -668.91508 0 Loop time of 0.0296092 on 1 procs for 3 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.915060426 -668.915080838 -668.915080838 Force two-norm initial, final = 0.210746 0.26705 Force max component initial, final = 0.140175 0.140047 Final line search alpha, max atom move = 1.09278e-07 1.5304e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026258 | 0.026258 | 0.026258 | 0.0 | 88.68 Neigh | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 4.61 Comm | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Other | | 0.001361 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695 -668.91897 -668.91897 99.830343 133.09981 84.192862 82.198357 -668.91897 0 696 -668.91897 -668.91897 99.830343 133.09981 84.192862 82.198357 -668.91897 0 Loop time of 0.0370579 on 1 procs for 1 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.918973326 -668.918973326 -668.918973326 Force two-norm initial, final = 0.233274 0.233274 Force max component initial, final = 0.145397 0.145397 Final line search alpha, max atom move = 1.31183e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034905 | 0.034905 | 0.034905 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.001611 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696 -668.92309 -668.92309 71.990558 137.1368 46.866407 31.968465 -668.92309 0 697 -668.92309 -668.92309 71.990558 137.1368 46.866407 31.968465 -668.92309 0 Loop time of 0.0130749 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 = -668.923092643 -668.923092643 -668.923092643 Force two-norm initial, final = 0.212664 0.212664 Force max component initial, final = 0.149806 0.149806 Final line search alpha, max atom move = 2.54642e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011688 | 0.011688 | 0.011688 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.16 Other | | 0.0009985 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697 -668.92743 -668.92743 41.780987 138.83018 6.4861774 -19.973403 -668.92743 0 698 -668.92743 -668.92743 41.780987 138.83018 6.4861774 -19.973403 -668.92743 0 Loop time of 0.015559 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.927426765 -668.927426765 -668.927426765 Force two-norm initial, final = 0.212599 0.212599 Force max component initial, final = 0.151656 0.151656 Final line search alpha, max atom move = 2.51536e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013781 | 0.013781 | 0.013781 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001319 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698 -668.93197 -668.93197 9.857818 139.10862 -35.86191 -73.67326 -668.93197 0 700 -668.93202 -668.93202 107.64373 -30.439024 150.54576 202.82447 -668.93202 0 713 -668.93383 -668.93383 98.351083 153.29295 32.293094 109.4672 -668.93383 0 Loop time of 0.0339279 on 1 procs for 15 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.931965631 -668.933834637 -668.933834637 Force two-norm initial, final = 0.236927 0.243221 Force max component initial, final = 0.15196 0.167443 Final line search alpha, max atom move = 1.1391e-07 1.90735e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026484 | 0.026484 | 0.026484 | 0.0 | 78.06 Neigh | 0.0038693 | 0.0038693 | 0.0038693 | 0.0 | 11.40 Comm | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 3.14 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.04 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.11 Other | | 0.002459 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713 -668.93885 -668.93885 63.306931 151.93075 -12.231092 50.221132 -668.93885 0 714 -668.93885 -668.93885 63.306931 151.93075 -12.231092 50.221132 -668.93885 0 Loop time of 0.01967 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 = -668.938848079 -668.938848079 -668.938848079 Force two-norm initial, final = 0.208963 0.208963 Force max component initial, final = 0.165957 0.165957 Final line search alpha, max atom move = 2.29861e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017254 | 0.017254 | 0.017254 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001828 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714 -668.94405 -668.94405 25.543697 148.34127 -58.562219 -13.147964 -668.94405 0 721 -668.94463 -668.94463 197.32745 109.3479 163.39755 319.2369 -668.94463 0 Loop time of 0.0248568 on 1 procs for 7 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.944046796 -668.94462946 -668.94462946 Force two-norm initial, final = 0.203469 0.415192 Force max component initial, final = 0.162036 0.348733 Final line search alpha, max atom move = 6.35888e-08 2.21755e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0206 | 0.0206 | 0.0206 | 0.0 | 82.88 Neigh | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 6.36 Comm | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001905 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721 -668.94995 -668.94995 157.44799 102.39676 115.15556 254.79164 -668.94995 0 722 -668.94995 -668.94995 157.44799 102.39676 115.15556 254.79164 -668.94995 0 Loop time of 0.0150862 on 1 procs for 1 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.94994572 -668.94994572 -668.94994572 Force two-norm initial, final = 0.333187 0.333187 Force max component initial, final = 0.278296 0.278296 Final line search alpha, max atom move = 6.85366e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012808 | 0.012808 | 0.012808 | 0.0 | 84.90 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 4.72 Comm | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.11 Other | | 0.001125 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722 -668.95542 -668.95542 113.42991 91.255703 64.006182 185.02785 -668.95542 0 723 -668.95542 -668.95542 113.42991 91.255703 64.006182 185.02785 -668.95542 0 Loop time of 0.0143261 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 = -668.95541729 -668.95541729 -668.95541729 Force two-norm initial, final = 0.249661 0.249661 Force max component initial, final = 0.202097 0.202097 Final line search alpha, max atom move = 1.88756e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012208 | 0.012208 | 0.012208 | 0.0 | 85.22 Neigh | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 4.79 Comm | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001003 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723 -668.96103 -668.96103 67.798059 77.173372 12.099569 114.12123 -668.96103 0 724 -668.96103 -668.96103 67.798059 77.173372 12.099569 114.12123 -668.96103 0 Loop time of 0.018259 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 = -668.961027092 -668.961027092 -668.961027092 Force two-norm initial, final = 0.178254 0.178254 Force max component initial, final = 0.124649 0.124649 Final line search alpha, max atom move = 3.06035e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015368 | 0.015368 | 0.015368 | 0.0 | 84.17 Neigh | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 3.76 Comm | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001638 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724 -668.96676 -668.96676 19.802803 58.589121 -40.840604 41.659893 -668.96676 0 725 -668.96676 -668.96676 19.802803 58.589121 -40.840604 41.659893 -668.96676 0 Loop time of 0.0131891 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 = -668.966760312 -668.966760312 -668.966760312 Force two-norm initial, final = 0.142625 0.142625 Force max component initial, final = 0.063994 0.063994 Final line search alpha, max atom move = 5.96102e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011795 | 0.011795 | 0.011795 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.14 Other | | 0.001016 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725 -668.9726 -668.9726 -32.574674 34.568451 -96.769968 -35.522505 -668.9726 0 734 -668.97342 -668.97342 154.84273 246.04611 66.305752 152.17634 -668.97342 0 Loop time of 0.025367 on 1 procs for 9 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.972600723 -668.973421281 -668.973421281 Force two-norm initial, final = 0.175059 0.333772 Force max component initial, final = 0.105697 0.268739 Final line search alpha, max atom move = 7.09741e-08 1.90735e-08 Iterations, force evaluations = 9 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021861 | 0.021861 | 0.021861 | 0.0 | 86.18 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 2.84 Comm | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002026 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734 -668.97959 -668.97959 100.2478 218.70627 8.8217388 73.215397 -668.97959 0 735 -668.97959 -668.97959 100.2478 218.70627 8.8217388 73.215397 -668.97959 0 Loop time of 0.0199862 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.979593547 -668.979593547 -668.979593547 Force two-norm initial, final = 0.263427 0.263427 Force max component initial, final = 0.238862 0.238862 Final line search alpha, max atom move = 1.59703e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017536 | 0.017536 | 0.017536 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001861 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735 -668.98584 -668.98584 43.966648 187.53767 -48.563131 -7.0745963 -668.98584 0 736 -668.98584 -668.98584 43.966648 187.53767 -48.563131 -7.0745963 -668.98584 0 Loop time of 0.014343 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 = -668.985843844 -668.985843844 -668.985843844 Force two-norm initial, final = 0.226464 0.226464 Force max component initial, final = 0.204821 0.204821 Final line search alpha, max atom move = 1.86245e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012775 | 0.012775 | 0.012775 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001152 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736 -668.99215 -668.99215 -15.740094 150.79092 -107.97385 -90.037354 -668.99215 0 738 -668.99222 -668.99222 81.060371 73.156787 80.007457 90.016868 -668.99222 0 Loop time of 0.0170538 on 1 procs for 2 steps with 116 atoms 117.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.992152458 -668.992222905 -668.992222905 Force two-norm initial, final = 0.242758 0.178478 Force max component initial, final = 0.164688 0.098316 Final line search alpha, max atom move = 2.31144e-07 2.27252e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015115 | 0.015115 | 0.015115 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001452 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738 -668.99857 -668.99857 17.218578 30.997842 18.240088 2.4178048 -668.99857 0 739 -668.99857 -668.99857 17.218578 30.997842 18.240088 2.4178048 -668.99857 0 Loop time of 0.015311 on 1 procs for 1 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.998574779 -668.998574779 -668.998574779 Force two-norm initial, final = 0.113175 0.113175 Force max component initial, final = 0.0366059 0.0366059 Final line search alpha, max atom move = 5.63415e-07 2.06243e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013641 | 0.013641 | 0.013641 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.00122 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739 -669.00494 -669.00494 -48.35585 -16.197804 -43.574533 -85.295213 -669.00494 0 754 -669.00656 -669.00656 43.190711 12.862064 104.09834 12.611727 -669.00656 0 Loop time of 0.0366881 on 1 procs for 15 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.004939979 -669.006561956 -669.006561956 Force two-norm initial, final = 0.164155 0.141593 Force max component initial, final = 0.0931526 0.113685 Final line search alpha, max atom move = 3.40754e-07 3.87387e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026624 | 0.026624 | 0.026624 | 0.0 | 72.57 Neigh | 0.0061352 | 0.0061352 | 0.0061352 | 0.0 | 16.72 Comm | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002522 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754 -669.01312 -669.01312 -25.045407 -38.421984 40.608596 -77.322834 -669.01312 0 756 -669.01315 -669.01315 109.94075 106.43987 116.93132 106.45107 -669.01315 0 Loop time of 0.0208769 on 1 procs for 2 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 = -669.013121149 -669.013152568 -669.013152568 Force two-norm initial, final = 0.146014 0.231771 Force max component initial, final = 0.0844411 0.127686 Final line search alpha, max atom move = 1.61283e-07 2.05936e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017528 | 0.017528 | 0.017528 | 0.0 | 83.96 Neigh | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 5.00 Comm | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001692 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756 -669.01969 -669.01969 40.710283 50.711754 54.481369 16.937725 -669.01969 0 757 -669.01969 -669.01969 40.710283 50.711754 54.481369 16.937725 -669.01969 0 Loop time of 0.02863 on 1 procs for 1 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.019686774 -669.019686774 -669.019686774 Force two-norm initial, final = 0.149874 0.149874 Force max component initial, final = 0.0594939 0.0594939 Final line search alpha, max atom move = 3.20595e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026898 | 0.026898 | 0.026898 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.001285 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757 -669.02616 -669.02616 -29.601144 -8.7161653 -7.685357 -72.401911 -669.02616 0 764 -669.02704 -669.02704 160.29603 76.255364 64.667858 339.96486 -669.02704 0 Loop time of 0.0767589 on 1 procs for 7 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.026161557 -669.027042517 -669.027042517 Force two-norm initial, final = 0.168741 0.393562 Force max component initial, final = 0.0790633 0.371283 Final line search alpha, max atom move = 4.05779e-08 1.50659e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070047 | 0.070047 | 0.070047 | 0.0 | 91.26 Neigh | 0.003916 | 0.003916 | 0.003916 | 0.0 | 5.10 Comm | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Other | | 0.001883 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764 -669.03377 -669.03377 88.27304 14.98311 0.87400625 248.962 -669.03377 0 765 -669.03377 -669.03377 88.27304 14.98311 0.87400625 248.962 -669.03377 0 Loop time of 0.0435541 on 1 procs for 1 steps with 116 atoms 27.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.033766251 -669.033766251 -669.033766251 Force two-norm initial, final = 0.280725 0.280725 Force max component initial, final = 0.271845 0.271845 Final line search alpha, max atom move = 1.40326e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025403 | 0.025403 | 0.025403 | 0.0 | 58.33 Neigh | 0.016556 | 0.016556 | 0.016556 | 0.0 | 38.01 Comm | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.03 Other | | 0.001119 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765 -669.04037 -669.04037 16.2336 -49.196391 -61.986745 159.88394 -669.04037 0 766 -669.04037 -669.04037 16.2336 -49.196391 -61.986745 159.88394 -669.04037 0 Loop time of 0.045222 on 1 procs for 1 steps with 116 atoms 35.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.040374804 -669.040374804 -669.040374804 Force two-norm initial, final = 0.208697 0.208697 Force max component initial, final = 0.174579 0.174579 Final line search alpha, max atom move = 2.18508e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042513 | 0.042513 | 0.042513 | 0.0 | 94.01 Neigh | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 2.30 Comm | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Other | | 0.001177 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766 -669.04684 -669.04684 -56.083155 -115.17221 -124.78778 71.710528 -669.04684 0 768 -669.04684 -669.04684 94.255251 63.951393 58.961874 159.85249 -669.04684 0 Loop time of 0.018929 on 1 procs for 2 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.046835305 -669.046842931 -669.046842931 Force two-norm initial, final = 0.220273 0.21789 Force max component initial, final = 0.136257 0.174532 Final line search alpha, max atom move = 1.56013e-07 2.72293e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015847 | 0.015847 | 0.015847 | 0.0 | 83.72 Neigh | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 5.51 Comm | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001466 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768 -669.05312 -669.05312 22.309058 -3.1085311 -3.1759593 73.211663 -669.05312 0 769 -669.05312 -669.05312 22.309058 -3.1085311 -3.1759593 73.211663 -669.05312 0 Loop time of 0.0539238 on 1 procs for 1 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.053123254 -669.053123254 -669.053123254 Force two-norm initial, final = 0.134799 0.134799 Force max component initial, final = 0.0799365 0.0799365 Final line search alpha, max atom move = 4.77216e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05075 | 0.05075 | 0.05075 | 0.0 | 94.12 Neigh | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 1.19 Comm | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.001885 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15729 ave 15729 max 15729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15729 Ave neighs/atom = 135.595 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769 -669.05918 -669.05918 -48.567012 -70.239096 -63.547379 -11.914559 -669.05918 0 787 -669.06121 -669.06121 219.97441 172.35974 210.15084 277.41266 -669.06121 0 Loop time of 0.0962269 on 1 procs for 18 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.059181273 -669.061210657 -669.061210657 Force two-norm initial, final = 0.166377 0.428479 Force max component initial, final = 0.0766909 0.302884 Final line search alpha, max atom move = 3.8906e-08 1.1784e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047138 | 0.047138 | 0.047138 | 0.0 | 48.99 Neigh | 0.043929 | 0.043929 | 0.043929 | 0.0 | 45.65 Comm | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.05 Other | | 0.003183 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15713 ave 15713 max 15713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15713 Ave neighs/atom = 135.457 Neighbor list builds = 30 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787 -669.06734 -669.06734 152.0615 109.51187 149.80767 196.86496 -669.06734 0 789 -669.06735 -669.06735 42.469416 4.5567098 39.863255 82.988283 -669.06735 0 Loop time of 0.054698 on 1 procs for 2 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.067343095 -669.067348043 -669.067348043 Force two-norm initial, final = 0.305256 0.126732 Force max component initial, final = 0.21492 0.0906016 Final line search alpha, max atom move = 4.21041e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050301 | 0.050301 | 0.050301 | 0.0 | 91.96 Neigh | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 3.22 Comm | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Other | | 0.001902 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15713 ave 15713 max 15713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15713 Ave neighs/atom = 135.457 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789 -669.07316 -669.07316 -22.975375 -56.205698 -18.611607 5.8911814 -669.07316 0 791 -669.07317 -669.07317 102.83623 100.32099 106.02874 102.15896 -669.07317 0 Loop time of 0.0288241 on 1 procs for 2 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.073163005 -669.073167179 -669.073167179 Force two-norm initial, final = 0.115742 0.216525 Force max component initial, final = 0.061363 0.115754 Final line search alpha, max atom move = 1.42688e-07 1.65166e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026446 | 0.026446 | 0.026446 | 0.0 | 91.75 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 2.43 Comm | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.06 Other | | 0.001215 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15713 ave 15713 max 15713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15713 Ave neighs/atom = 135.457 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791 -669.07863 -669.07863 40.659574 43.507144 50.280697 28.19088 -669.07863 0 792 -669.07863 -669.07863 40.659574 43.507144 50.280697 28.19088 -669.07863 0 Loop time of 0.0451128 on 1 procs for 1 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.078629098 -669.078629098 -669.078629098 Force two-norm initial, final = 0.139223 0.139223 Force max component initial, final = 0.0548919 0.0548919 Final line search alpha, max atom move = 3.47474e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043105 | 0.043105 | 0.043105 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.05 Other | | 0.001514 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15713 ave 15713 max 15713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15713 Ave neighs/atom = 135.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792 -669.08369 -669.08369 -15.987977 -8.4923941 -2.8742715 -36.597264 -669.08369 0 800 -669.08437 -669.08437 -19.873499 -20.39894 -34.378506 -4.8430511 -669.08437 0 810 -669.0845 -669.0845 7.2323904 1.8659088 -12.649589 32.480851 -669.0845 0 Loop time of 0.0506368 on 1 procs for 18 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 = -669.083687825 -669.08449742 -669.08449742 Force two-norm initial, final = 0.139535 0.0594944 Force max component initial, final = 0.0480292 0.0354606 Final line search alpha, max atom move = 2.41152e-06 8.55139e-08 Iterations, force evaluations = 18 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034073 | 0.034073 | 0.034073 | 0.0 | 67.29 Neigh | 0.011327 | 0.011327 | 0.011327 | 0.0 | 22.37 Comm | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 3.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.003345 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15713 ave 15713 max 15713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15713 Ave neighs/atom = 135.457 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810 -669.08926 -669.08926 -44.382325 -41.719039 -63.776358 -27.651578 -669.08926 0 812 -669.08926 -669.08926 21.934806 24.585469 7.8878712 33.331079 -669.08926 0 Loop time of 0.019407 on 1 procs for 2 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.089258099 -669.089259062 -669.089259062 Force two-norm initial, final = 0.106309 0.0746784 Force max component initial, final = 0.0696243 0.0363867 Final line search alpha, max atom move = 1.66281e-06 6.0504e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016151 | 0.016151 | 0.016151 | 0.0 | 83.22 Neigh | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 5.32 Comm | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001631 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812 -669.09351 -669.09351 -24.830198 -11.42743 -41.166831 -21.896334 -669.09351 0 839 -669.09402 -669.09402 130.01636 214.49396 46.753274 128.80185 -669.09402 0 Loop time of 0.0381031 on 1 procs for 27 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.093513646 -669.094024405 -669.094024405 Force two-norm initial, final = 0.0901124 0.282279 Force max component initial, final = 0.0449406 0.234158 Final line search alpha, max atom move = 8.14555e-08 1.90735e-08 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033408 | 0.033408 | 0.033408 | 0.0 | 87.68 Neigh | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 1.76 Comm | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.002986 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839 -669.09778 -669.09778 88.776361 186.34412 0.047761367 79.937205 -669.09778 0 840 -669.09778 -669.09778 88.776361 186.34412 0.047761367 79.937205 -669.09778 0 Loop time of 0.0146849 on 1 procs for 1 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.097784798 -669.097784798 -669.097784798 Force two-norm initial, final = 0.22908 0.22908 Force max component initial, final = 0.203413 0.203413 Final line search alpha, max atom move = 1.87535e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013062 | 0.013062 | 0.013062 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.11 Other | | 0.001209 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840 -669.10092 -669.10092 56.591229 168.37856 -41.392503 42.787635 -669.10092 0 841 -669.10092 -669.10092 56.591229 168.37856 -41.392503 42.787635 -669.10092 0 Loop time of 0.0170312 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 = -669.100922233 -669.100922233 -669.100922233 Force two-norm initial, final = 0.20643 0.20643 Force max component initial, final = 0.183802 0.183802 Final line search alpha, max atom move = 2.07544e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015079 | 0.015079 | 0.015079 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.14 Other | | 0.001461 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841 -669.10341 -669.10341 29.92019 159.46866 -80.931636 11.223552 -669.10341 0 857 -669.1036 -669.1036 -8.1122586 -10.545015 -9.9722266 -3.8195344 -669.1036 0 Loop time of 0.0410218 on 1 procs for 16 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 = -669.103407855 -669.103603062 -669.103603062 Force two-norm initial, final = 0.209821 0.0311079 Force max component initial, final = 0.174076 0.0115099 Final line search alpha, max atom move = 7.62939e-06 8.78136e-08 Iterations, force evaluations = 16 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029739 | 0.029739 | 0.029739 | 0.0 | 72.50 Neigh | 0.0069985 | 0.0069985 | 0.0069985 | 0.0 | 17.06 Comm | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.002861 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857 -669.10544 -669.10544 -26.829259 -8.6454063 -46.462942 -25.379428 -669.10544 0 863 -669.10555 -669.10555 174.73599 284.79972 40.930195 198.47806 -669.10555 0 Loop time of 0.0198588 on 1 procs for 6 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 = -669.105437994 -669.105547008 -669.105547008 Force two-norm initial, final = 0.0648039 0.383098 Force max component initial, final = 0.0507195 0.310896 Final line search alpha, max atom move = 7.20117e-08 2.23881e-08 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017712 | 0.017712 | 0.017712 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000561 | 0.000561 | 0.000561 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001571 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863 -669.10664 -669.10664 164.21195 297.67958 9.1114691 185.84479 -669.10664 0 864 -669.10664 -669.10664 164.21195 297.67958 9.1114691 185.84479 -669.10664 0 Loop time of 0.014452 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 = -669.106641901 -669.106641901 -669.106641901 Force two-norm initial, final = 0.384684 0.384684 Force max component initial, final = 0.324926 0.324926 Final line search alpha, max atom move = 5.87009e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012932 | 0.012932 | 0.012932 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001141 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15706 ave 15706 max 15706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15706 Ave neighs/atom = 135.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864 -669.10692 -669.10692 161.23102 320.73799 -19.805206 182.76027 -669.10692 0 865 -669.10692 -669.10692 161.23102 320.73799 -19.805206 182.76027 -669.10692 0 Loop time of 0.014394 on 1 procs for 1 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -669.106923516 -669.106923516 -669.106923516 Force two-norm initial, final = 0.404953 0.404953 Force max component initial, final = 0.350095 0.350095 Final line search alpha, max atom move = 5.44808e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012875 | 0.012875 | 0.012875 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.11 Other | | 0.001097 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:00:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.92008 3.92008 3.92008 Created orthogonal box = (0 0 0) to (4.8011 2.77192 131.269) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.40147 5.54383 6.78978 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 = 8.19819 ghost atom cutoff = 8.19819 binsize = 4.0991, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -668.05592 -668.05592 3919.3887 895.15716 895.15716 9967.8519 -668.05592 0 100 -668.72299 -668.72299 -306.83352 -529.70777 -535.97499 145.18219 -668.72299 0 153 -668.7285 -668.7285 4.6765283 -6.7424881 -17.875839 38.647912 -668.7285 0 Loop time of 0.349286 on 1 procs for 153 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.055921861 -668.728503335 -668.728503335 Force two-norm initial, final = 11.9074 0.0716898 Force max component initial, final = 10.8686 0.0420791 Final line search alpha, max atom move = 1.81311e-06 7.62939e-08 Iterations, force evaluations = 153 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22229 | 0.22229 | 0.22229 | 0.0 | 63.64 Neigh | 0.09741 | 0.09741 | 0.09741 | 0.0 | 27.89 Comm | 0.0095363 | 0.0095363 | 0.0095363 | 0.0 | 2.73 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02003 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 190 Dangerous builds = 149 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -668.87158 -668.87158 -2061.9713 -1412.5854 -1443.8023 -3329.5262 -668.87158 0 182 -669.19634 -669.19634 70.943382 -68.489307 299.9422 -18.622744 -669.19634 0 Loop time of 0.0498629 on 1 procs for 29 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 = -668.871583087 -669.196336469 -669.196336469 Force two-norm initial, final = 4.63823 0.502091 Force max component initial, final = 3.63806 0.32721 Final line search alpha, max atom move = 4.08776e-08 1.33756e-08 Iterations, force evaluations = 29 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034343 | 0.034343 | 0.034343 | 0.0 | 68.88 Neigh | 0.010321 | 0.010321 | 0.010321 | 0.0 | 20.70 Comm | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003358 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 -668.81938 -668.81938 2551.3361 282.62464 2573.57 4797.8137 -668.81938 0 200 -668.89453 -668.89453 1225.2256 2296.9108 -851.75428 2230.5204 -668.89453 0 256 -668.95493 -668.95493 124.53049 141.78924 110.23066 121.57156 -668.95493 0 Loop time of 0.108676 on 1 procs for 74 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 = -668.819380482 -668.954934064 -668.954934064 Force two-norm initial, final = 6.04889 0.2585 Force max component initial, final = 5.23401 0.15497 Final line search alpha, max atom move = 1.52383e-07 2.36147e-08 Iterations, force evaluations = 74 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073102 | 0.073102 | 0.073102 | 0.0 | 67.27 Neigh | 0.023896 | 0.023896 | 0.023896 | 0.0 | 21.99 Comm | 0.0040221 | 0.0040221 | 0.0040221 | 0.0 | 3.70 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.11 Other | | 0.007518 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 256 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256 -668.95462 -668.95462 137.83306 144.94208 110.45655 158.10056 -668.95462 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256 -668.95462 -668.95462 137.83306 144.94208 110.45655 158.10056 -668.95462 0 257 -668.95462 -668.95462 137.83306 144.94208 110.45655 158.10056 -668.95462 0 Loop time of 0.0163338 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 = -668.954622492 -668.954622492 -668.954622492 Force two-norm initial, final = 0.283295 0.283295 Force max component initial, final = 0.172658 0.172658 Final line search alpha, max atom move = 1.10469e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013644 | 0.013644 | 0.013644 | 0.0 | 83.54 Neigh | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 5.90 Comm | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001242 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257 -668.95439 -668.95439 150.76865 148.68929 110.38267 193.234 -668.95439 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257 -668.95439 -668.95439 150.76865 148.68929 110.38267 193.234 -668.95439 0 258 -668.95439 -668.95439 150.76865 148.68929 110.38267 193.234 -668.95439 0 Loop time of 0.0157731 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 = -668.954385708 -668.954385708 -668.954385708 Force two-norm initial, final = 0.310452 0.310452 Force max component initial, final = 0.211027 0.211027 Final line search alpha, max atom move = 9.03841e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013524 | 0.013524 | 0.013524 | 0.0 | 85.74 Neigh | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 4.29 Comm | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001135 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258 -668.95422 -668.95422 163.50579 152.91625 109.7597 227.84143 -668.95422 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 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 : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258 -668.95422 -668.95422 163.50579 152.91625 109.7597 227.84143 -668.95422 0 259 -668.95422 -668.95422 163.50579 152.91625 109.7597 227.84143 -668.95422 0 Loop time of 0.0177581 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 = -668.954223446 -668.954223446 -668.954223446 Force two-norm initial, final = 0.33948 0.33948 Force max component initial, final = 0.248821 0.248821 Final line search alpha, max atom move = 7.66555e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014721 | 0.014721 | 0.014721 | 0.0 | 82.90 Neigh | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 5.96 Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.00144 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 259 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259 -668.95414 -668.95414 175.6761 157.17213 108.50889 261.34729 -668.95414 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259 -668.95414 -668.95414 175.6761 157.17213 108.50889 261.34729 -668.95414 0 260 -668.95414 -668.95414 175.6761 157.17213 108.50889 261.34729 -668.95414 0 Loop time of 0.015744 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 = -668.954136086 -668.954136086 -668.954136086 Force two-norm initial, final = 0.369018 0.369018 Force max component initial, final = 0.285412 0.285412 Final line search alpha, max atom move = 6.68279e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013443 | 0.013443 | 0.013443 | 0.0 | 85.39 Neigh | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 4.31 Comm | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001171 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260 -668.95412 -668.95412 186.86909 161.15454 106.02599 293.42673 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260 -668.95412 -668.95412 186.86909 161.15454 106.02599 293.42673 -668.95412 0 261 -668.95412 -668.95412 186.86909 161.15454 106.02599 293.42673 -668.95412 0 Loop time of 0.020766 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 = -668.954123518 -668.954123518 -668.954123518 Force two-norm initial, final = 0.397991 0.397991 Force max component initial, final = 0.320445 0.320445 Final line search alpha, max atom move = 5.95218e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017283 | 0.017283 | 0.017283 | 0.0 | 83.23 Neigh | 0.00103 | 0.00103 | 0.00103 | 0.0 | 4.96 Comm | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001823 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 261 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261 -668.95419 -668.95419 198.95559 166.63153 103.86966 326.36557 -668.95419 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261 -668.95419 -668.95419 198.95559 166.63153 103.86966 326.36557 -668.95419 0 262 -668.95419 -668.95419 198.95559 166.63153 103.86966 326.36557 -668.95419 0 Loop time of 0.0149059 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 = -668.954185069 -668.954185069 -668.954185069 Force two-norm initial, final = 0.429548 0.429548 Force max component initial, final = 0.356417 0.356417 Final line search alpha, max atom move = 5.35145e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012676 | 0.012676 | 0.012676 | 0.0 | 85.04 Neigh | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 4.54 Comm | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.00113 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262 -668.95414 -668.95414 192.95833 163.83414 104.97187 310.06899 -668.95414 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262 -668.95414 -668.95414 192.95833 163.83414 104.97187 310.06899 -668.95414 0 263 -668.95414 -668.95414 192.95833 163.83414 104.97187 310.06899 -668.95414 0 Loop time of 0.01881 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 = -668.954144647 -668.954144647 -668.954144647 Force two-norm initial, final = 0.413799 0.413799 Force max component initial, final = 0.33862 0.33862 Final line search alpha, max atom move = 5.63271e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015536 | 0.015536 | 0.015536 | 0.0 | 82.60 Neigh | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 5.65 Comm | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.13 Other | | 0.001638 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 263 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263 -668.95412 -668.95412 186.86909 161.15454 106.02599 293.42673 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263 -668.95412 -668.95412 186.86909 161.15454 106.02599 293.42673 -668.95412 0 264 -668.95412 -668.95412 186.86909 161.15454 106.02599 293.42673 -668.95412 0 Loop time of 0.0170929 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 = -668.954123518 -668.954123518 -668.954123518 Force two-norm initial, final = 0.397991 0.397991 Force max component initial, final = 0.320445 0.320445 Final line search alpha, max atom move = 5.95218e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014574 | 0.014574 | 0.014574 | 0.0 | 85.26 Neigh | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 4.01 Comm | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.14 Other | | 0.001336 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 264 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264 -668.95412 -668.95412 181.8096 159.77873 107.66756 277.98252 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264 -668.95412 -668.95412 181.8096 159.77873 107.66756 277.98252 -668.95412 0 265 -668.95412 -668.95412 181.8096 159.77873 107.66756 277.98252 -668.95412 0 Loop time of 0.0261321 on 1 procs for 1 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954120742 -668.954120742 -668.954120742 Force two-norm initial, final = 0.384347 0.384347 Force max component initial, final = 0.303579 0.303579 Final line search alpha, max atom move = 6.28287e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023834 | 0.023834 | 0.023834 | 0.0 | 91.21 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 2.59 Comm | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.001166 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265 -668.95414 -668.95414 175.6761 157.17213 108.50889 261.34729 -668.95414 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265 -668.95414 -668.95414 175.6761 157.17213 108.50889 261.34729 -668.95414 0 266 -668.95414 -668.95414 175.6761 157.17213 108.50889 261.34729 -668.95414 0 Loop time of 0.0333841 on 1 procs for 1 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954136086 -668.954136086 -668.954136086 Force two-norm initial, final = 0.369018 0.369018 Force max component initial, final = 0.285412 0.285412 Final line search alpha, max atom move = 6.68279e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030833 | 0.030833 | 0.030833 | 0.0 | 92.36 Neigh | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 2.03 Comm | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.001364 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 266 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266 -668.95413 -668.95413 178.87687 158.59038 108.24707 269.79315 -668.95413 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266 -668.95413 -668.95413 178.87687 158.59038 108.24707 269.79315 -668.95413 0 267 -668.95413 -668.95413 178.87687 158.59038 108.24707 269.79315 -668.95413 0 Loop time of 0.0363829 on 1 procs for 1 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954126014 -668.954126014 -668.954126014 Force two-norm initial, final = 0.376874 0.376874 Force max component initial, final = 0.294636 0.294636 Final line search alpha, max atom move = 6.47359e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033679 | 0.033679 | 0.033679 | 0.0 | 92.57 Neigh | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 2.70 Comm | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.04 Other | | 0.00126 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 267 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267 -668.95412 -668.95412 181.8096 159.77873 107.66756 277.98252 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267 -668.95412 -668.95412 181.8096 159.77873 107.66756 277.98252 -668.95412 0 268 -668.95412 -668.95412 181.8096 159.77873 107.66756 277.98252 -668.95412 0 Loop time of 0.018188 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 = -668.954120742 -668.954120742 -668.954120742 Force two-norm initial, final = 0.384347 0.384347 Force max component initial, final = 0.303579 0.303579 Final line search alpha, max atom move = 6.28287e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015604 | 0.015604 | 0.015604 | 0.0 | 85.80 Neigh | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 3.76 Comm | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001392 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268 -668.95412 -668.95412 184.32684 160.47174 106.80383 285.70497 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268 -668.95412 -668.95412 184.32684 160.47174 106.80383 285.70497 -668.95412 0 269 -668.95412 -668.95412 184.32684 160.47174 106.80383 285.70497 -668.95412 0 Loop time of 0.021841 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 = -668.954119962 -668.954119962 -668.954119962 Force two-norm initial, final = 0.391125 0.391125 Force max component initial, final = 0.312013 0.312013 Final line search alpha, max atom move = 6.11305e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018176 | 0.018176 | 0.018176 | 0.0 | 83.22 Neigh | 0.00105 | 0.00105 | 0.00105 | 0.0 | 4.81 Comm | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001946 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 269 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269 -668.95412 -668.95412 186.86909 161.15454 106.02599 293.42673 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269 -668.95412 -668.95412 186.86909 161.15454 106.02599 293.42673 -668.95412 0 270 -668.95412 -668.95412 186.86909 161.15454 106.02599 293.42673 -668.95412 0 Loop time of 0.017292 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 = -668.954123518 -668.954123518 -668.954123518 Force two-norm initial, final = 0.397991 0.397991 Force max component initial, final = 0.320445 0.320445 Final line search alpha, max atom move = 5.95218e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014682 | 0.014682 | 0.014682 | 0.0 | 84.91 Neigh | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 3.90 Comm | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001437 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270 -668.95412 -668.95412 185.55709 160.76465 106.38658 289.52005 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270 -668.95412 -668.95412 185.55709 160.76465 106.38658 289.52005 -668.95412 0 271 -668.95412 -668.95412 185.55709 160.76465 106.38658 289.52005 -668.95412 0 Loop time of 0.0148871 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 = -668.954121188 -668.954121188 -668.954121188 Force two-norm initial, final = 0.394475 0.394475 Force max component initial, final = 0.316179 0.316179 Final line search alpha, max atom move = 6.0325e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012661 | 0.012661 | 0.012661 | 0.0 | 85.05 Neigh | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 4.62 Comm | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001114 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271 -668.95412 -668.95412 184.32684 160.47174 106.80383 285.70497 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271 -668.95412 -668.95412 184.32684 160.47174 106.80383 285.70497 -668.95412 0 272 -668.95412 -668.95412 184.32684 160.47174 106.80383 285.70497 -668.95412 0 Loop time of 0.015969 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 = -668.954119962 -668.954119962 -668.954119962 Force two-norm initial, final = 0.391125 0.391125 Force max component initial, final = 0.312013 0.312013 Final line search alpha, max atom move = 6.11305e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013648 | 0.013648 | 0.013648 | 0.0 | 85.46 Neigh | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 4.30 Comm | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001152 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 272 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272 -668.95412 -668.95412 183.11329 160.18297 107.26012 281.89677 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272 -668.95412 -668.95412 183.11329 160.18297 107.26012 281.89677 -668.95412 0 273 -668.95412 -668.95412 183.11329 160.18297 107.26012 281.89677 -668.95412 0 Loop time of 0.016665 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 = -668.95411981 -668.95411981 -668.95411981 Force two-norm initial, final = 0.387813 0.387813 Force max component initial, final = 0.307854 0.307854 Final line search alpha, max atom move = 6.19563e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014211 | 0.014211 | 0.014211 | 0.0 | 85.28 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 4.06 Comm | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.14 Other | | 0.00129 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 273 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273 -668.95412 -668.95412 181.8096 159.77873 107.66756 277.98252 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273 -668.95412 -668.95412 181.8096 159.77873 107.66756 277.98252 -668.95412 0 274 -668.95412 -668.95412 181.8096 159.77873 107.66756 277.98252 -668.95412 0 Loop time of 0.0170989 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 = -668.954120742 -668.954120742 -668.954120742 Force two-norm initial, final = 0.384347 0.384347 Force max component initial, final = 0.303579 0.303579 Final line search alpha, max atom move = 6.28287e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014558 | 0.014558 | 0.014558 | 0.0 | 85.14 Neigh | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 3.89 Comm | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.13 Other | | 0.00135 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274 -668.95412 -668.95412 182.47576 159.99816 107.4736 279.95553 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274 -668.95412 -668.95412 182.47576 159.99816 107.4736 279.95553 -668.95412 0 275 -668.95412 -668.95412 182.47576 159.99816 107.4736 279.95553 -668.95412 0 Loop time of 0.0148039 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 = -668.954120139 -668.954120139 -668.954120139 Force two-norm initial, final = 0.386104 0.386104 Force max component initial, final = 0.305734 0.305734 Final line search alpha, max atom move = 6.23859e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012584 | 0.012584 | 0.012584 | 0.0 | 85.00 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 4.58 Comm | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.12 Other | | 0.001084 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275 -668.95412 -668.95412 183.11329 160.18297 107.26012 281.89677 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275 -668.95412 -668.95412 183.11329 160.18297 107.26012 281.89677 -668.95412 0 276 -668.95412 -668.95412 183.11329 160.18297 107.26012 281.89677 -668.95412 0 Loop time of 0.0343831 on 1 procs for 1 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.95411981 -668.95411981 -668.95411981 Force two-norm initial, final = 0.387813 0.387813 Force max component initial, final = 0.307854 0.307854 Final line search alpha, max atom move = 6.19563e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031674 | 0.031674 | 0.031674 | 0.0 | 92.12 Neigh | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 2.00 Comm | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.001482 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 276 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276 -668.95412 -668.95412 183.72722 160.33789 107.03321 283.81057 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276 -668.95412 -668.95412 183.72722 160.33789 107.03321 283.81057 -668.95412 0 277 -668.95412 -668.95412 183.72722 160.33789 107.03321 283.81057 -668.95412 0 Loop time of 0.015224 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 = -668.954119752 -668.954119752 -668.954119752 Force two-norm initial, final = 0.389481 0.389481 Force max component initial, final = 0.309944 0.309944 Final line search alpha, max atom move = 6.15385e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013018 | 0.013018 | 0.013018 | 0.0 | 85.51 Neigh | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 4.44 Comm | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001086 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 277 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277 -668.95412 -668.95412 184.32684 160.47174 106.80383 285.70497 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277 -668.95412 -668.95412 184.32684 160.47174 106.80383 285.70497 -668.95412 0 278 -668.95412 -668.95412 184.32684 160.47174 106.80383 285.70497 -668.95412 0 Loop time of 0.016722 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 = -668.954119962 -668.954119962 -668.954119962 Force two-norm initial, final = 0.391125 0.391125 Force max component initial, final = 0.312013 0.312013 Final line search alpha, max atom move = 6.11305e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013879 | 0.013879 | 0.013879 | 0.0 | 83.00 Neigh | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 6.11 Comm | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.00133 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278 -668.95412 -668.95412 184.02858 160.40717 106.91863 284.75994 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278 -668.95412 -668.95412 184.02858 160.40717 106.91863 284.75994 -668.95412 0 279 -668.95412 -668.95412 184.02858 160.40717 106.91863 284.75994 -668.95412 0 Loop time of 0.0158761 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 = -668.954119823 -668.954119823 -668.954119823 Force two-norm initial, final = 0.390306 0.390306 Force max component initial, final = 0.310981 0.310981 Final line search alpha, max atom move = 6.13334e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013531 | 0.013531 | 0.013531 | 0.0 | 85.23 Neigh | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 4.21 Comm | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.001219 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279 -668.95412 -668.95412 183.72722 160.33789 107.03321 283.81057 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279 -668.95412 -668.95412 183.72722 160.33789 107.03321 283.81057 -668.95412 0 280 -668.95412 -668.95412 183.72722 160.33789 107.03321 283.81057 -668.95412 0 Loop time of 0.0152671 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 = -668.954119752 -668.954119752 -668.954119752 Force two-norm initial, final = 0.389481 0.389481 Force max component initial, final = 0.309944 0.309944 Final line search alpha, max atom move = 6.15385e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012835 | 0.012835 | 0.012835 | 0.0 | 84.07 Neigh | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 5.70 Comm | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.08 Other | | 0.001127 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 280 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280 -668.95412 -668.95412 183.42196 160.26296 107.14687 282.85604 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280 -668.95412 -668.95412 183.42196 160.26296 107.14687 282.85604 -668.95412 0 281 -668.95412 -668.95412 183.42196 160.26296 107.14687 282.85604 -668.95412 0 Loop time of 0.020612 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 = -668.954119748 -668.954119748 -668.954119748 Force two-norm initial, final = 0.38865 0.38865 Force max component initial, final = 0.308901 0.308901 Final line search alpha, max atom move = 6.17462e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017212 | 0.017212 | 0.017212 | 0.0 | 83.51 Neigh | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 5.11 Comm | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.08 Other | | 0.001745 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 281 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281 -668.95412 -668.95412 183.11329 160.18297 107.26012 281.89677 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281 -668.95412 -668.95412 183.11329 160.18297 107.26012 281.89677 -668.95412 0 282 -668.95412 -668.95412 183.11329 160.18297 107.26012 281.89677 -668.95412 0 Loop time of 0.0216591 on 1 procs for 1 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.95411981 -668.95411981 -668.95411981 Force two-norm initial, final = 0.387813 0.387813 Force max component initial, final = 0.307854 0.307854 Final line search alpha, max atom move = 6.19563e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018187 | 0.018187 | 0.018187 | 0.0 | 83.97 Neigh | 0.00105 | 0.00105 | 0.00105 | 0.0 | 4.85 Comm | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001804 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282 -668.95412 -668.95412 183.26818 160.22374 107.2037 282.37711 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282 -668.95412 -668.95412 183.26818 160.22374 107.2037 282.37711 -668.95412 0 283 -668.95412 -668.95412 183.26818 160.22374 107.2037 282.37711 -668.95412 0 Loop time of 0.0388329 on 1 procs for 1 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954119771 -668.954119771 -668.954119771 Force two-norm initial, final = 0.388232 0.388232 Force max component initial, final = 0.308378 0.308378 Final line search alpha, max atom move = 6.18509e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036502 | 0.036502 | 0.036502 | 0.0 | 94.00 Neigh | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 1.76 Comm | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Other | | 0.001181 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283 -668.95412 -668.95412 183.42196 160.26296 107.14687 282.85604 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283 -668.95412 -668.95412 183.42196 160.26296 107.14687 282.85604 -668.95412 0 284 -668.95412 -668.95412 183.42196 160.26296 107.14687 282.85604 -668.95412 0 Loop time of 0.01635 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 = -668.954119748 -668.954119748 -668.954119748 Force two-norm initial, final = 0.38865 0.38865 Force max component initial, final = 0.308901 0.308901 Final line search alpha, max atom move = 6.17462e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013961 | 0.013961 | 0.013961 | 0.0 | 85.39 Neigh | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 4.10 Comm | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001256 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284 -668.95412 -668.95412 183.57506 160.3011 107.09015 283.33394 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284 -668.95412 -668.95412 183.57506 160.3011 107.09015 283.33394 -668.95412 0 285 -668.95412 -668.95412 183.57506 160.3011 107.09015 283.33394 -668.95412 0 Loop time of 0.0323942 on 1 procs for 1 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954119742 -668.954119742 -668.954119742 Force two-norm initial, final = 0.389066 0.389066 Force max component initial, final = 0.309423 0.309423 Final line search alpha, max atom move = 6.16421e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02965 | 0.02965 | 0.02965 | 0.0 | 91.53 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 3.35 Comm | 0.000453 | 0.000453 | 0.000453 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.05 Other | | 0.001191 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285 -668.95412 -668.95412 183.72722 160.33789 107.03321 283.81057 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285 -668.95412 -668.95412 183.72722 160.33789 107.03321 283.81057 -668.95412 0 286 -668.95412 -668.95412 183.72722 160.33789 107.03321 283.81057 -668.95412 0 Loop time of 0.062083 on 1 procs for 1 steps with 116 atoms 25.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954119752 -668.954119752 -668.954119752 Force two-norm initial, final = 0.389481 0.389481 Force max component initial, final = 0.309944 0.309944 Final line search alpha, max atom move = 6.15385e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059657 | 0.059657 | 0.059657 | 0.0 | 96.09 Neigh | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 1.08 Comm | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Other | | 0.001268 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 286 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286 -668.95412 -668.95412 183.65126 160.31967 107.06171 283.57241 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286 -668.95412 -668.95412 183.65126 160.31967 107.06171 283.57241 -668.95412 0 287 -668.95412 -668.95412 183.65126 160.31967 107.06171 283.57241 -668.95412 0 Loop time of 0.037786 on 1 procs for 1 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954119745 -668.954119745 -668.954119745 Force two-norm initial, final = 0.389274 0.389274 Force max component initial, final = 0.309684 0.309684 Final line search alpha, max atom move = 6.15902e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015271 | 0.015271 | 0.015271 | 0.0 | 40.42 Neigh | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 2.29 Comm | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.0211 | | | 55.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287 -668.95412 -668.95412 183.57506 160.3011 107.09015 283.33394 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287 -668.95412 -668.95412 183.57506 160.3011 107.09015 283.33394 -668.95412 0 288 -668.95412 -668.95412 183.57506 160.3011 107.09015 283.33394 -668.95412 0 Loop time of 0.048203 on 1 procs for 1 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954119742 -668.954119742 -668.954119742 Force two-norm initial, final = 0.389066 0.389066 Force max component initial, final = 0.309423 0.309423 Final line search alpha, max atom move = 6.16421e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03007 | 0.03007 | 0.03007 | 0.0 | 62.38 Neigh | 0.016371 | 0.016371 | 0.016371 | 0.0 | 33.96 Comm | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Other | | 0.001271 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288 -668.95412 -668.95412 183.49863 160.2822 107.11854 283.09515 -668.95412 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288 -668.95412 -668.95412 183.49863 160.2822 107.11854 283.09515 -668.95412 0 289 -668.95412 -668.95412 183.49863 160.2822 107.11854 283.09515 -668.95412 0 Loop time of 0.0329592 on 1 procs for 1 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.954119743 -668.954119743 -668.954119743 Force two-norm initial, final = 0.388858 0.388858 Force max component initial, final = 0.309162 0.309162 Final line search alpha, max atom move = 6.16941e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030268 | 0.030268 | 0.030268 | 0.0 | 91.83 Neigh | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 2.70 Comm | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Other | | 0.001316 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 2 Dangerous builds = 2 Total wall time: 0:00:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.92008 3.92008 3.92008 Created orthogonal box = (0 0 0) to (4.8011 2.77192 131.269) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.40147 5.54383 6.78978 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 = 8.19819 ghost atom cutoff = 8.19819 binsize = 4.0991, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -668.05592 -668.05592 3919.3887 895.15716 895.15716 9967.8519 -668.05592 0 100 -668.72299 -668.72299 -306.83352 -529.70777 -535.97499 145.18219 -668.72299 0 153 -668.7285 -668.7285 4.6765283 -6.7424881 -17.875839 38.647912 -668.7285 0 Loop time of 0.441717 on 1 procs for 153 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.055921861 -668.728503335 -668.728503335 Force two-norm initial, final = 11.9074 0.0716898 Force max component initial, final = 10.8686 0.0420791 Final line search alpha, max atom move = 1.81311e-06 7.62939e-08 Iterations, force evaluations = 153 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26924 | 0.26924 | 0.26924 | 0.0 | 60.95 Neigh | 0.12997 | 0.12997 | 0.12997 | 0.0 | 29.42 Comm | 0.010592 | 0.010592 | 0.010592 | 0.0 | 2.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0319 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15521 Ave neighs/atom = 133.802 Neighbor list builds = 190 Dangerous builds = 149 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -668.87158 -668.87158 -2061.9713 -1412.5854 -1443.8023 -3329.5262 -668.87158 0 182 -669.19634 -669.19634 70.943382 -68.489307 299.9422 -18.622744 -669.19634 0 Loop time of 0.0607941 on 1 procs for 29 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 = -668.871583087 -669.196336469 -669.196336469 Force two-norm initial, final = 4.63823 0.502091 Force max component initial, final = 3.63806 0.32721 Final line search alpha, max atom move = 4.08776e-08 1.33756e-08 Iterations, force evaluations = 29 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041914 | 0.041914 | 0.041914 | 0.0 | 68.94 Neigh | 0.012201 | 0.012201 | 0.012201 | 0.0 | 20.07 Comm | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004509 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 -669.0131 -669.0131 1738.2299 -42.278294 327.88918 4929.0788 -669.0131 0 200 -669.06563 -669.06563 359.26968 -468.38483 -253.49341 1799.6873 -669.06563 0 260 -669.11906 -669.11906 -98.389205 -171.19303 -55.378712 -68.595877 -669.11906 0 Loop time of 0.122613 on 1 procs for 78 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 = -669.01310088 -669.119063879 -669.119063879 Force two-norm initial, final = 5.43842 0.235779 Force max component initial, final = 5.37721 0.187046 Final line search alpha, max atom move = 2.98339e-07 5.58034e-08 Iterations, force evaluations = 78 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084073 | 0.084073 | 0.084073 | 0.0 | 68.57 Neigh | 0.025125 | 0.025125 | 0.025125 | 0.0 | 20.49 Comm | 0.0044188 | 0.0044188 | 0.0044188 | 0.0 | 3.60 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.09 Other | | 0.008875 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 63 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260 -668.84803 -668.84803 1725.8219 500.98339 2085.8525 2590.6299 -668.84803 0 300 -668.89302 -668.89302 -65.85074 -72.568705 -64.324037 -60.659477 -668.89302 0 307 -668.89393 -668.89393 105.41509 111.30578 108.14907 96.790427 -668.89393 0 Loop time of 0.0832479 on 1 procs for 47 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 = -668.848030497 -668.89393337 -668.89393337 Force two-norm initial, final = 3.77193 0.222972 Force max component initial, final = 2.82815 0.12165 Final line search alpha, max atom move = 1.16896e-07 1.42204e-08 Iterations, force evaluations = 47 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053471 | 0.053471 | 0.053471 | 0.0 | 64.23 Neigh | 0.021001 | 0.021001 | 0.021001 | 0.0 | 25.23 Comm | 0.0031819 | 0.0031819 | 0.0031819 | 0.0 | 3.82 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.09 Other | | 0.005497 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 51 Dangerous builds = 40 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307 -668.89384 -668.89384 105.16925 110.64016 107.11177 97.755818 -668.89384 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307 -668.89384 -668.89384 105.16925 110.64016 107.11177 97.755818 -668.89384 0 340 -668.89384 -668.89384 86.680905 91.83306 88.368822 79.840832 -668.89384 0 Loop time of 0.109716 on 1 procs for 33 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.893835386 -668.893836294 -668.893836294 Force two-norm initial, final = 0.222648 0.191977 Force max component initial, final = 0.120874 0.100327 Final line search alpha, max atom move = 0.0124592 0.00125 Iterations, force evaluations = 33 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071173 | 0.071173 | 0.071173 | 0.0 | 64.87 Neigh | 0.026301 | 0.026301 | 0.026301 | 0.0 | 23.97 Comm | 0.0042887 | 0.0042887 | 0.0042887 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.10 Other | | 0.007849 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 340 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340 -668.89381 -668.89381 86.57409 91.905094 87.090183 80.726993 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340 -668.89381 -668.89381 86.57409 91.905094 87.090183 80.726993 -668.89381 0 385 -668.89381 -668.89381 82.820933 88.082605 83.292854 77.08734 -668.89381 0 Loop time of 0.144027 on 1 procs for 45 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.893813242 -668.893813417 -668.893813417 Force two-norm initial, final = 0.19201 0.185979 Force max component initial, final = 0.100406 0.0962303 Final line search alpha, max atom move = 0.0129897 0.00125 Iterations, force evaluations = 45 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09352 | 0.09352 | 0.09352 | 0.0 | 64.93 Neigh | 0.034569 | 0.034569 | 0.034569 | 0.0 | 24.00 Comm | 0.0056984 | 0.0056984 | 0.0056984 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.09 Other | | 0.01011 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 90 Dangerous builds = 46 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 385 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385 -668.89386 -668.89386 82.451074 88.700592 81.908251 76.744378 -668.89386 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385 -668.89386 -668.89386 82.451074 88.700592 81.908251 76.744378 -668.89386 0 395 -668.89387 -668.89387 21.057034 25.762367 19.97915 17.429584 -668.89387 0 Loop time of 0.0487649 on 1 procs for 10 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 = -668.893864942 -668.893867462 -668.893867462 Force two-norm initial, final = 0.185765 0.108137 Force max component initial, final = 0.0969055 0.0281458 Final line search alpha, max atom move = 6.77667e-07 1.90735e-08 Iterations, force evaluations = 10 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034797 | 0.034797 | 0.034797 | 0.0 | 71.36 Neigh | 0.0082867 | 0.0082867 | 0.0082867 | 0.0 | 16.99 Comm | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.10 Other | | 0.003777 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 395 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395 -668.89383 -668.89383 21.406826 25.527812 20.832208 17.860459 -668.89383 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395 -668.89383 -668.89383 21.406826 25.527812 20.832208 17.860459 -668.89383 0 396 -668.89383 -668.89383 21.406826 25.527812 20.832208 17.860459 -668.89383 0 Loop time of 0.0159979 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 = -668.893832831 -668.893832831 -668.893832831 Force two-norm initial, final = 0.108056 0.108056 Force max component initial, final = 0.0278898 0.0278898 Final line search alpha, max atom move = 6.83888e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014169 | 0.014169 | 0.014169 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001389 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396 -668.89382 -668.89382 21.425907 25.144732 21.360959 17.772029 -668.89382 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396 -668.89382 -668.89382 21.425907 25.144732 21.360959 17.772029 -668.89382 0 397 -668.89382 -668.89382 21.425907 25.144732 21.360959 17.772029 -668.89382 0 Loop time of 0.0165319 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 = -668.893815936 -668.893815936 -668.893815936 Force two-norm initial, final = 0.107765 0.107765 Force max component initial, final = 0.0274713 0.0274713 Final line search alpha, max atom move = 6.94307e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014621 | 0.014621 | 0.014621 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001446 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 397 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397 -668.89382 -668.89382 22.092503 25.651265 22.628935 17.997308 -668.89382 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397 -668.89382 -668.89382 22.092503 25.651265 22.628935 17.997308 -668.89382 0 398 -668.89382 -668.89382 22.092503 25.651265 22.628935 17.997308 -668.89382 0 Loop time of 0.0138531 on 1 procs for 1 steps with 116 atoms 115.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.89381794 -668.89381794 -668.89381794 Force two-norm initial, final = 0.108098 0.108098 Force max component initial, final = 0.0280247 0.0280247 Final line search alpha, max atom move = 6.80596e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012391 | 0.012391 | 0.012391 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.09 Other | | 0.001087 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398 -668.89381 -668.89381 21.785203 25.41755 21.97983 17.95823 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398 -668.89381 -668.89381 21.785203 25.41755 21.97983 17.95823 -668.89381 0 399 -668.89381 -668.89381 21.785203 25.41755 21.97983 17.95823 -668.89381 0 Loop time of 0.0183671 on 1 procs for 1 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.893814491 -668.893814491 -668.893814491 Force two-norm initial, final = 0.107945 0.107945 Force max component initial, final = 0.0277693 0.0277693 Final line search alpha, max atom move = 6.86854e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016081 | 0.016081 | 0.016081 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001764 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399 -668.89382 -668.89382 21.425907 25.144732 21.360959 17.772029 -668.89382 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399 -668.89382 -668.89382 21.425907 25.144732 21.360959 17.772029 -668.89382 0 400 -668.89382 -668.89382 21.425907 25.144732 21.360959 17.772029 -668.89382 0 Loop time of 0.0200071 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 = -668.893815936 -668.893815936 -668.893815936 Force two-norm initial, final = 0.107765 0.107765 Force max component initial, final = 0.0274713 0.0274713 Final line search alpha, max atom move = 6.94307e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017759 | 0.017759 | 0.017759 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.001728 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 400 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400 -668.89381 -668.89381 21.589006 25.258503 21.646042 17.862473 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400 -668.89381 -668.89381 21.589006 25.258503 21.646042 17.862473 -668.89381 0 401 -668.89381 -668.89381 21.589006 25.258503 21.646042 17.862473 -668.89381 0 Loop time of 0.0185802 on 1 procs for 1 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.893814597 -668.893814597 -668.893814597 Force two-norm initial, final = 0.107838 0.107838 Force max component initial, final = 0.0275956 0.0275956 Final line search alpha, max atom move = 6.91179e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016397 | 0.016397 | 0.016397 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.15 Other | | 0.001655 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401 -668.89381 -668.89381 21.785203 25.41755 21.97983 17.95823 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401 -668.89381 -668.89381 21.785203 25.41755 21.97983 17.95823 -668.89381 0 402 -668.89381 -668.89381 21.785203 25.41755 21.97983 17.95823 -668.89381 0 Loop time of 0.0137949 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 = -668.893814491 -668.893814491 -668.893814491 Force two-norm initial, final = 0.107945 0.107945 Force max component initial, final = 0.0277693 0.0277693 Final line search alpha, max atom move = 6.86854e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012354 | 0.012354 | 0.012354 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.14 Other | | 0.001067 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402 -668.89382 -668.89382 21.976708 25.573627 22.332936 18.02356 -668.89382 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402 -668.89382 -668.89382 21.976708 25.573627 22.332936 18.02356 -668.89382 0 403 -668.89382 -668.89382 21.976708 25.573627 22.332936 18.02356 -668.89382 0 Loop time of 0.0138099 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 = -668.893815614 -668.893815614 -668.893815614 Force two-norm initial, final = 0.108052 0.108052 Force max component initial, final = 0.0279398 0.0279398 Final line search alpha, max atom move = 6.82663e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012363 | 0.012363 | 0.012363 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001063 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403 -668.89381 -668.89381 21.882551 25.498039 22.154075 17.995539 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403 -668.89381 -668.89381 21.882551 25.498039 22.154075 17.995539 -668.89381 0 404 -668.89381 -668.89381 21.882551 25.498039 22.154075 17.995539 -668.89381 0 Loop time of 0.0195332 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.893814901 -668.893814901 -668.893814901 Force two-norm initial, final = 0.107999 0.107999 Force max component initial, final = 0.0278573 0.0278573 Final line search alpha, max atom move = 6.84686e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017246 | 0.017246 | 0.017246 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001738 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 404 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404 -668.89381 -668.89381 21.785203 25.41755 21.97983 17.95823 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404 -668.89381 -668.89381 21.785203 25.41755 21.97983 17.95823 -668.89381 0 405 -668.89381 -668.89381 21.785203 25.41755 21.97983 17.95823 -668.89381 0 Loop time of 0.0138261 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 = -668.893814491 -668.893814491 -668.893814491 Force two-norm initial, final = 0.107945 0.107945 Force max component initial, final = 0.0277693 0.0277693 Final line search alpha, max atom move = 6.86854e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01231 | 0.01231 | 0.01231 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001089 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 405 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405 -668.89381 -668.89381 21.685655 25.334506 21.811295 17.911165 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405 -668.89381 -668.89381 21.685655 25.334506 21.811295 17.911165 -668.89381 0 406 -668.89381 -668.89381 21.685655 25.334506 21.811295 17.911165 -668.89381 0 Loop time of 0.0159862 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.893814389 -668.893814389 -668.893814389 Force two-norm initial, final = 0.107889 0.107889 Force max component initial, final = 0.0276786 0.0276786 Final line search alpha, max atom move = 6.89106e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014201 | 0.014201 | 0.014201 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.00135 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 406 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406 -668.89381 -668.89381 21.589006 25.258503 21.646042 17.862473 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406 -668.89381 -668.89381 21.589006 25.258503 21.646042 17.862473 -668.89381 0 407 -668.89381 -668.89381 21.589006 25.258503 21.646042 17.862473 -668.89381 0 Loop time of 0.0143631 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 = -668.893814597 -668.893814597 -668.893814597 Force two-norm initial, final = 0.107838 0.107838 Force max component initial, final = 0.0275956 0.0275956 Final line search alpha, max atom move = 6.91179e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012906 | 0.012906 | 0.012906 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.11 Other | | 0.001068 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 407 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407 -668.89381 -668.89381 21.636655 25.295251 21.728017 17.886695 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407 -668.89381 -668.89381 21.636655 25.295251 21.728017 17.886695 -668.89381 0 408 -668.89381 -668.89381 21.636655 25.295251 21.728017 17.886695 -668.89381 0 Loop time of 0.019783 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 = -668.893814454 -668.893814454 -668.893814454 Force two-norm initial, final = 0.107863 0.107863 Force max component initial, final = 0.0276357 0.0276357 Final line search alpha, max atom move = 6.90175e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017379 | 0.017379 | 0.017379 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001842 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408 -668.89381 -668.89381 21.685655 25.334506 21.811295 17.911165 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408 -668.89381 -668.89381 21.685655 25.334506 21.811295 17.911165 -668.89381 0 409 -668.89381 -668.89381 21.685655 25.334506 21.811295 17.911165 -668.89381 0 Loop time of 0.0138471 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 = -668.893814389 -668.893814389 -668.893814389 Force two-norm initial, final = 0.107889 0.107889 Force max component initial, final = 0.0276786 0.0276786 Final line search alpha, max atom move = 6.89106e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012391 | 0.012391 | 0.012391 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.11 Other | | 0.001071 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409 -668.89381 -668.89381 21.735195 25.375342 21.895233 17.935009 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409 -668.89381 -668.89381 21.735195 25.375342 21.895233 17.935009 -668.89381 0 410 -668.89381 -668.89381 21.735195 25.375342 21.895233 17.935009 -668.89381 0 Loop time of 0.021126 on 1 procs for 1 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.893814401 -668.893814401 -668.893814401 Force two-norm initial, final = 0.107916 0.107916 Force max component initial, final = 0.0277232 0.0277232 Final line search alpha, max atom move = 6.87997e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019573 | 0.019573 | 0.019573 | 0.0 | 92.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.07 Other | | 0.00116 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 410 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410 -668.89381 -668.89381 21.710274 25.354614 21.853182 17.923026 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410 -668.89381 -668.89381 21.710274 25.354614 21.853182 17.923026 -668.89381 0 411 -668.89381 -668.89381 21.710274 25.354614 21.853182 17.923026 -668.89381 0 Loop time of 0.0150759 on 1 procs for 1 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.893814385 -668.893814385 -668.893814385 Force two-norm initial, final = 0.107903 0.107903 Force max component initial, final = 0.0277006 0.0277006 Final line search alpha, max atom move = 6.88559e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013359 | 0.013359 | 0.013359 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001266 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 411 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411 -668.89381 -668.89381 21.685655 25.334506 21.811295 17.911165 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411 -668.89381 -668.89381 21.685655 25.334506 21.811295 17.911165 -668.89381 0 412 -668.89381 -668.89381 21.685655 25.334506 21.811295 17.911165 -668.89381 0 Loop time of 0.014497 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 = -668.893814389 -668.893814389 -668.893814389 Force two-norm initial, final = 0.107889 0.107889 Force max component initial, final = 0.0276786 0.0276786 Final line search alpha, max atom move = 6.89106e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012909 | 0.012909 | 0.012909 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001182 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412 -668.89381 -668.89381 21.697962 25.344537 21.832218 17.917132 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412 -668.89381 -668.89381 21.697962 25.344537 21.832218 17.917132 -668.89381 0 413 -668.89381 -668.89381 21.697962 25.344537 21.832218 17.917132 -668.89381 0 Loop time of 0.016371 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.893814384 -668.893814384 -668.893814384 Force two-norm initial, final = 0.107896 0.107896 Force max component initial, final = 0.0276896 0.0276896 Final line search alpha, max atom move = 6.88833e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014507 | 0.014507 | 0.014507 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.14 Other | | 0.001399 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413 -668.89381 -668.89381 21.710274 25.354614 21.853182 17.923026 -668.89381 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 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 : 413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413 -668.89381 -668.89381 21.710274 25.354614 21.853182 17.923026 -668.89381 0 414 -668.89381 -668.89381 21.710274 25.354614 21.853182 17.923026 -668.89381 0 Loop time of 0.0254409 on 1 procs for 1 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -668.893814385 -668.893814385 -668.893814385 Force two-norm initial, final = 0.107903 0.107903 Force max component initial, final = 0.0277006 0.0277006 Final line search alpha, max atom move = 6.88559e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023062 | 0.023062 | 0.023062 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001779 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15698 ave 15698 max 15698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15698 Ave neighs/atom = 135.328 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01 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 ***********************************************************